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ENAMINE-ZINC05014540

 MMsINC code: MMs01574396
Type: Neutral
Formula: C19H16ClN5OS
SMILES:   Clc1ccc(-n2nnnc2SCC(=O)c2c3c([nH]c2)c(ccc3)CC)cc1
InChI:   InChI=1/C19H16ClN5OS/c1-2-12-4-3-5-15-16(10-21-18(12)15)17(26)11-27-19-22-23-24-25(19)14-8-6-13(20)7-9-14/h3-10,21H,2,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.89 g/mol  logS: -6.4756  SlogP: 4.33437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165328  Sterimol/B1: 2.16064  Sterimol/B2: 3.72061  Sterimol/B3: 4.44634
  Sterimol/B4: 6.14024  Sterimol/L: 19.689 
 
 Surface and Volume Properties
  Accessible surface: 642.201  Positive charged surface: 278.665  Negative charged surface: 324.447  Volume: 351.5
  Hydrophobic surface: 486.05  Hydrophilic surface: 156.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.