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ENAMINE-ZINC02664822

 MMsINC code: MMs01284562
Type: Neutral
Formula: C15H12ClN3O3S
SMILES:   Clc1cc(NC(=O)COc2ncnc3sccc23)ccc1OC
InChI:   InChI=1/C15H12ClN3O3S/c1-21-12-3-2-9(6-11(12)16)19-13(20)7-22-14-10-4-5-23-15(10)18-8-17-14/h2-6,8H,7H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.798 g/mol  logS: -5.69541  SlogP: 3.3708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016246  Sterimol/B1: 2.54053  Sterimol/B2: 3.56401  Sterimol/B3: 3.65328
  Sterimol/B4: 6.08069  Sterimol/L: 18.161 
 
 Surface and Volume Properties
  Accessible surface: 578.781  Positive charged surface: 325.09  Negative charged surface: 247.46  Volume: 294.125
  Hydrophobic surface: 445.511  Hydrophilic surface: 133.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.