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ENAMINE-ZINC03386566

 MMsINC code: MMs01410972
Type: Neutral
Formula: C19H17ClN4O2S
SMILES:   Clc1cc2[nH]c(SCC(=O)c3cc(n(Cc4occc4)c3C)C)nc2nc1
InChI:   InChI=1/C19H17ClN4O2S/c1-11-6-15(12(2)24(11)9-14-4-3-5-26-14)17(25)10-27-19-22-16-7-13(20)8-21-18(16)23-19/h3-8H,9-10H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.89 g/mol  logS: -6.72366  SlogP: 4.91234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479164  Sterimol/B1: 2.10847  Sterimol/B2: 2.35223  Sterimol/B3: 5.40426
  Sterimol/B4: 7.17153  Sterimol/L: 20.2876 
 
 Surface and Volume Properties
  Accessible surface: 651.151  Positive charged surface: 333.924  Negative charged surface: 317.227  Volume: 355.5
  Hydrophobic surface: 491.078  Hydrophilic surface: 160.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.