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ENAMINE-ZINC05014452

 MMsINC code: MMs01574355
Type: Neutral
Formula: C15H14ClN5OS2
SMILES:   Clc1ccc(-n2nnnc2SCC(=O)NC(C)c2sccc2)cc1
InChI:   InChI=1/C15H14ClN5OS2/c1-10(13-3-2-8-23-13)17-14(22)9-24-15-18-19-20-21(15)12-6-4-11(16)5-7-12/h2-8,10H,9H2,1H3,(H,17,22)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.896 g/mol  logS: -5.48511  SlogP: 3.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409286  Sterimol/B1: 2.26583  Sterimol/B2: 3.42278  Sterimol/B3: 4.99797
  Sterimol/B4: 6.92481  Sterimol/L: 18.6857 
 
 Surface and Volume Properties
  Accessible surface: 618.73  Positive charged surface: 252.231  Negative charged surface: 332.318  Volume: 322.75
  Hydrophobic surface: 492.638  Hydrophilic surface: 126.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.