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PUBCHEM-ZINC01007475

 MMsINC code: MMs02755602
Type: Neutral
Formula: C16H13ClN2O2S
SMILES:   Clc1nc(SC)nc(Oc2cc3CC(=O)C=C(c3cc2)C)c1
InChI:   InChI=1/C16H13ClN2O2S/c1-9-5-11(20)6-10-7-12(3-4-13(9)10)21-15-8-14(17)18-16(19-15)22-2/h3-5,7-8H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.811 g/mol  logS: -6.3754  SlogP: 4.17267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132271  Sterimol/B1: 2.40759  Sterimol/B2: 4.03268  Sterimol/B3: 5.24989
  Sterimol/B4: 5.84944  Sterimol/L: 15.2742 
 
 Surface and Volume Properties
  Accessible surface: 560.443  Positive charged surface: 272.998  Negative charged surface: 287.445  Volume: 293
  Hydrophobic surface: 439.626  Hydrophilic surface: 120.817
 
 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.