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KEYORGANICS-ZINC04084416

 MMsINC code: MMs02121285
Type: Neutral
Formula: C24H21N3OS
SMILES:   S(=O)(Cc1nc(nc(NCc2ccccc2)c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H21N3OS/c28-29(22-14-8-3-9-15-22)18-21-16-23(25-17-19-10-4-1-5-11-19)27-24(26-21)20-12-6-2-7-13-20/h1-16H,17-18H2,(H,25,26,27)/t29-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -7.06001  SlogP: 5.5963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402293  Sterimol/B1: 3.5848  Sterimol/B2: 3.82569  Sterimol/B3: 4.0233
  Sterimol/B4: 11.7  Sterimol/L: 18.5722 
 
 Surface and Volume Properties
  Accessible surface: 721.621  Positive charged surface: 415.537  Negative charged surface: 300.959  Volume: 390.125
  Hydrophobic surface: 631.847  Hydrophilic surface: 89.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.