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OTAVA-ZINC05485914

 MMsINC code: MMs02598369
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCc1ccccc1)C2=O)-c1ccc(cc1C)C
InChI:   InChI=1/C23H21N3O2S/c1-15-8-9-18(16(2)10-15)19-13-29-22-21(19)23(28)26(14-25-22)12-20(27)24-11-17-6-4-3-5-7-17/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=73.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.26144  SlogP: 4.73034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679862  Sterimol/B1: 2.06466  Sterimol/B2: 4.00901  Sterimol/B3: 4.30499
  Sterimol/B4: 10.2874  Sterimol/L: 16.9893 
 
 Surface and Volume Properties
  Accessible surface: 685.424  Positive charged surface: 397.704  Negative charged surface: 287.72  Volume: 384.75
  Hydrophobic surface: 585.686  Hydrophilic surface: 99.738
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.