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ANALYTICONDISCOVERY-ZINC04151727

 MMsINC code: MMs00029503
Type: Neutral
Formula: C21H26N4O5S2
SMILES:   s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)C)C(=O)NC(Cc1ccccc1)C(=O)N
InChI:   InChI=1/C21H26N4O5S2/c1-14(26)25-10-9-16(24-32(29,30)19-8-5-11-31-19)13-18(25)21(28)23-17(20(22)27)12-15-6-3-2-4-7-15/h2-8,11,16-18,24H,9-10,12-13H2,1H3,(H2,22,27)(H,23,28)/t16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.594 g/mol  logS: -4.09469  SlogP: 0.61867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993455  Sterimol/B1: 2.03413  Sterimol/B2: 3.16849  Sterimol/B3: 4.74944
  Sterimol/B4: 12.052  Sterimol/L: 15.2478 
 
 Surface and Volume Properties
  Accessible surface: 692.252  Positive charged surface: 387.413  Negative charged surface: 304.839  Volume: 417.125
  Hydrophobic surface: 504.13  Hydrophilic surface: 188.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.