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ANALYTICONDISCOVERY-ZINC05396055

 MMsINC code: MMs00035591
Type: Neutral
Formula: C23H28N4O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H28N4O5S/c1-15(23(31)32-4)24-20(28)18-14-26(11-12-27(18)22(30)19-6-5-13-33-19)21(29)16-7-9-17(10-8-16)25(2)3/h5-10,13,15,18H,11-12,14H2,1-4H3,(H,24,28)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.566 g/mol  logS: -4.05037  SlogP: 1.4586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511179  Sterimol/B1: 3.67212  Sterimol/B2: 3.93673  Sterimol/B3: 6.15297
  Sterimol/B4: 7.46629  Sterimol/L: 20.6051 
 
 Surface and Volume Properties
  Accessible surface: 759.352  Positive charged surface: 525.872  Negative charged surface: 233.48  Volume: 434.75
  Hydrophobic surface: 630.949  Hydrophilic surface: 128.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.