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ENAMINE-ZINC03472366

 MMsINC code: MMs01461826
Type: Neutral
Formula: C13H14ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NC2CC2)n1N
InChI:   InChI=1/C13H14ClN5OS/c14-9-3-1-2-8(6-9)12-17-18-13(19(12)15)21-7-11(20)16-10-4-5-10/h1-3,6,10H,4-5,7,15H2,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.808 g/mol  logS: -5.73135  SlogP: 1.683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130208  Sterimol/B1: 2.4157  Sterimol/B2: 2.67558  Sterimol/B3: 2.85564
  Sterimol/B4: 5.89441  Sterimol/L: 18.8296 
 
 Surface and Volume Properties
  Accessible surface: 566.883  Positive charged surface: 299.255  Negative charged surface: 267.628  Volume: 281.75
  Hydrophobic surface: 351.577  Hydrophilic surface: 215.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.