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ENAMINE-ZINC05130466

 MMsINC code: MMs01592126
Type: Neutral
Formula: C15H14ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SC2CCOC2=O)n1CC=C
InChI:   InChI=1/C15H14ClN3O2S/c1-2-8-19-13(10-3-5-11(16)6-4-10)17-18-15(19)22-12-7-9-21-14(12)20/h2-6,12H,1,7-9H2/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.815 g/mol  logS: -6.17549  SlogP: 3.4585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430759  Sterimol/B1: 2.10737  Sterimol/B2: 2.98058  Sterimol/B3: 3.57871
  Sterimol/B4: 7.99894  Sterimol/L: 17.307 
 
 Surface and Volume Properties
  Accessible surface: 542.214  Positive charged surface: 282.912  Negative charged surface: 259.301  Volume: 294.625
  Hydrophobic surface: 387.987  Hydrophilic surface: 154.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.