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ENAMINE-ZINC02659285

 MMsINC code: MMs01281081
Type: Neutral
Formula: C14H16ClN3O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(OCC)=O)n1CC
InChI:   InChI=1/C14H16ClN3O2S/c1-3-18-13(10-6-5-7-11(15)8-10)16-17-14(18)21-9-12(19)20-4-2/h5-8H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.82 g/mol  logS: -5.98307  SlogP: 3.54  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0154163  Sterimol/B1: 2.19047  Sterimol/B2: 2.47652  Sterimol/B3: 3.42266
  Sterimol/B4: 7.07846  Sterimol/L: 18.9264 
 
 Surface and Volume Properties
  Accessible surface: 570.003  Positive charged surface: 316.072  Negative charged surface: 253.93  Volume: 291.125
  Hydrophobic surface: 421.869  Hydrophilic surface: 148.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.