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OTAVA-ZINC01986055

 MMsINC code: MMs02577901
Type: Neutral
Formula: C21H18ClN3OS
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1ccc(OC(C)C)cc1
InChI:   InChI=1/C21H18ClN3OS/c1-13(2)26-17-9-7-16(8-10-17)25-20-19-18(11-27-21(19)24-12-23-20)14-3-5-15(22)6-4-14/h3-13H,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.914 g/mol  logS: -8.34972  SlogP: 6.5425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047038  Sterimol/B1: 2.81032  Sterimol/B2: 3.85226  Sterimol/B3: 6.0007
  Sterimol/B4: 7.63709  Sterimol/L: 16.4824 
 
 Surface and Volume Properties
  Accessible surface: 633.207  Positive charged surface: 322.708  Negative charged surface: 306.462  Volume: 361.625
  Hydrophobic surface: 519.849  Hydrophilic surface: 113.358
 
 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.