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OTAVA-ZINC05414456

 MMsINC code: MMs02597020
Type: Neutral
Formula: C21H16ClN3O2S
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)N=CN(CC(=O)Nc1ccc(cc1)C)C2=O
InChI:   InChI=1/C21H16ClN3O2S/c1-13-2-8-16(9-3-13)24-18(26)10-25-12-23-20-19(21(25)27)17(11-28-20)14-4-6-15(22)7-5-14/h2-9,11-12H,10H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=81.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.897 g/mol  logS: -7.57777  SlogP: 5.13122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102226  Sterimol/B1: 3.5822  Sterimol/B2: 4.59345  Sterimol/B3: 5.52434
  Sterimol/B4: 7.59748  Sterimol/L: 16.2314 
 
 Surface and Volume Properties
  Accessible surface: 658.336  Positive charged surface: 329.439  Negative charged surface: 328.897  Volume: 360.625
  Hydrophobic surface: 564.12  Hydrophilic surface: 94.216
 
 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.