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OTAVA-ZINC01980460

 MMsINC code: MMs02576170
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(c2c1N=CN(C(C(=O)Nc1ccc(cc1)C)C)C2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C23H21N3O3S/c1-14-4-8-17(9-5-14)25-21(27)15(2)26-13-24-22-20(23(26)28)19(12-30-22)16-6-10-18(29-3)11-7-16/h4-13,15H,1-3H3,(H,25,27)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.22107  SlogP: 4.87492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121328  Sterimol/B1: 2.67853  Sterimol/B2: 4.38565  Sterimol/B3: 6.65254
  Sterimol/B4: 7.94445  Sterimol/L: 18.5016 
 
 Surface and Volume Properties
  Accessible surface: 696.964  Positive charged surface: 410.165  Negative charged surface: 286.799  Volume: 390.75
  Hydrophobic surface: 592.601  Hydrophilic surface: 104.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.