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COMGENEX-ZINC04589808

 MMsINC code: MMs01150236
Type: Tautomer
Formula: C20H18ClN3S
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1c(cccc1C)C)c(n2)-c1sccc1C
InChI:   InChI=1/C20H18ClN3S/c1-12-5-4-6-13(2)17(12)23-20-18(19-14(3)9-10-25-19)22-16-8-7-15(21)11-24(16)20/h4-11,23H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.904 g/mol  logS: -5.87727  SlogP: 6.45336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174707  Sterimol/B1: 2.59615  Sterimol/B2: 3.24071  Sterimol/B3: 5.85287
  Sterimol/B4: 8.61485  Sterimol/L: 13.5848 
 
 Surface and Volume Properties
  Accessible surface: 567.206  Positive charged surface: 279.905  Negative charged surface: 287.301  Volume: 342.25
  Hydrophobic surface: 553.902  Hydrophilic surface: 13.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01150235
COMGENEX-ZINC04589808