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OTAVA-ZINC01945167

 MMsINC code: MMs02572609
Type: Neutral
Formula: C21H17ClN2O3S
SMILES:   Clc1ccccc1CN1C=Nc2scc(c2C1=O)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H17ClN2O3S/c1-26-17-8-7-13(9-18(17)27-2)15-11-28-20-19(15)21(25)24(12-23-20)10-14-5-3-4-6-16(14)22/h3-9,11-12H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.897 g/mol  logS: -6.97608  SlogP: 5.6679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206879  Sterimol/B1: 2.2643  Sterimol/B2: 2.36176  Sterimol/B3: 6.69568
  Sterimol/B4: 9.56294  Sterimol/L: 14.6327 
 
 Surface and Volume Properties
  Accessible surface: 635.952  Positive charged surface: 383.384  Negative charged surface: 252.568  Volume: 366
  Hydrophobic surface: 567.846  Hydrophilic surface: 68.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.