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NIH-ZINC06530885

 MMsINC code: MMs02539609
Type: Neutral
Formula: C27H32N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CC(N(CC1)c1cc(ccc1)C)C)c1c2ncccc2
ccc1
InChI:   InChI=1/C27H32N4O3S/c1-20-6-3-9-24(18-20)31-17-16-29(19-21(31)2)27(32)23-11-14-30(15-12-23)35(33,34)25-10-4-7-22-8-5-13-28-26(22)25/h3-10,13,18,21,23H,11-12,14-17,19H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.644 g/mol  logS: -4.93414  SlogP: 3.68122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820895  Sterimol/B1: 3.52613  Sterimol/B2: 4.75497  Sterimol/B3: 5.78582
  Sterimol/B4: 5.918  Sterimol/L: 19.8938 
 
 Surface and Volume Properties
  Accessible surface: 752.986  Positive charged surface: 490.558  Negative charged surface: 258.06  Volume: 465.625
  Hydrophobic surface: 642.989  Hydrophilic surface: 109.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.