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PUBCHEM-ZINC00415357

 MMsINC code: MMs02679209
Type: Neutral
Formula: C16H13ClN2OS
SMILES:   Clc1c2c(sc1C(=O)Nc1cc(N)ccc1)cc(cc2)C
InChI:   InChI=1/C16H13ClN2OS/c1-9-5-6-12-13(7-9)21-15(14(12)17)16(20)19-11-4-2-3-10(18)8-11/h2-8H,18H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.812 g/mol  logS: -5.93731  SlogP: 4.69762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144616  Sterimol/B1: 2.52251  Sterimol/B2: 3.41584  Sterimol/B3: 3.44485
  Sterimol/B4: 5.44753  Sterimol/L: 17.3203 
 
 Surface and Volume Properties
  Accessible surface: 539.215  Positive charged surface: 268.036  Negative charged surface: 265.607  Volume: 281.75
  Hydrophobic surface: 445.741  Hydrophilic surface: 93.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.