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ENAMINE-ZINC06550347

 MMsINC code: MMs01671066
Type: Neutral
Formula: C8H8ClNS2
SMILES:   ClCC1NC(=S=C1)c1ccsc1
InChI:   InChI=1/C8H8ClNS2/c9-3-7-5-12-8(10-7)6-1-2-11-4-6/h1-2,4-5,7,10H,3H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.744 g/mol  logS: -2.8862  SlogP: 1.68109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0478867  Sterimol/B1: 2.93343  Sterimol/B2: 3.0821  Sterimol/B3: 3.46922
  Sterimol/B4: 5.12367  Sterimol/L: 11.8238 
 
 Surface and Volume Properties
  Accessible surface: 387.158  Positive charged surface: 161.567  Negative charged surface: 225.592  Volume: 184.625
  Hydrophobic surface: 270.015  Hydrophilic surface: 117.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.