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ENAMINE-ZINC03410709

 MMsINC code: MMs01425539
Type: Neutral
Formula: C16H11ClN4OS
SMILES:   Clc1cc2[nH]c(SCC(=O)c3c4c([nH]c3)cccc4)nc2nc1
InChI:   InChI=1/C16H11ClN4OS/c17-9-5-13-15(19-6-9)21-16(20-13)23-8-14(22)11-7-18-12-4-2-1-3-10(11)12/h1-7,18H,8H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.81 g/mol  logS: -6.53008  SlogP: 4.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00201354  Sterimol/B1: 2.3732  Sterimol/B2: 2.37691  Sterimol/B3: 2.76676
  Sterimol/B4: 5.56127  Sterimol/L: 19.9434 
 
 Surface and Volume Properties
  Accessible surface: 568.884  Positive charged surface: 276.57  Negative charged surface: 286.47  Volume: 292.875
  Hydrophobic surface: 381.027  Hydrophilic surface: 187.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.