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PUBCHEM-ZINC02668962

 MMsINC code: MMs02908802
Type: Neutral
Formula: C11H11ClN2S
SMILES:   Clc1cc(ccc1C)Cc1sc(nc1)N
InChI:   InChI=1/C11H11ClN2S/c1-7-2-3-8(5-10(7)12)4-9-6-14-11(13)15-9/h2-3,5-6H,4H2,1H3,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.742 g/mol  logS: -3.42774  SlogP: 3.27789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138496  Sterimol/B1: 2.67243  Sterimol/B2: 3.16255  Sterimol/B3: 4.65929
  Sterimol/B4: 4.68907  Sterimol/L: 13.2918 
 
 Surface and Volume Properties
  Accessible surface: 437.484  Positive charged surface: 240.771  Negative charged surface: 196.714  Volume: 216
  Hydrophobic surface: 340.904  Hydrophilic surface: 96.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.