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NIH-ZINC04435398

 MMsINC code: MMs02535848
Type: Neutral
Formula: C23H28N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccccc1OC)c1ccc(cc1)C)c1c(n(nc1C)C)C
InChI:   InChI=1/C23H28N4O4S/c1-16-10-12-20(13-11-16)27(32(29,30)23-17(2)25-26(4)18(23)3)15-22(28)24-14-19-8-6-7-9-21(19)31-5/h6-13H,14-15H2,1-5H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=104.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.567 g/mol  logS: -4.5439  SlogP: 3.49126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859267  Sterimol/B1: 2.16956  Sterimol/B2: 3.92424  Sterimol/B3: 4.25374
  Sterimol/B4: 11.3496  Sterimol/L: 18.379 
 
 Surface and Volume Properties
  Accessible surface: 746.104  Positive charged surface: 501.667  Negative charged surface: 244.437  Volume: 430.625
  Hydrophobic surface: 643.295  Hydrophilic surface: 102.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.