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PUBCHEM-ZINC02006796

 MMsINC code: MMs02846791
Type: Neutral
Formula: C10H11ClS2
SMILES:   ClCC1SC(SC1)c1ccccc1
InChI:   InChI=1/C10H11ClS2/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.783 g/mol  logS: -4.13705  SlogP: 3.8681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925453  Sterimol/B1: 3.50993  Sterimol/B2: 4.17518  Sterimol/B3: 4.20284
  Sterimol/B4: 4.38236  Sterimol/L: 12.7714 
 
 Surface and Volume Properties
  Accessible surface: 417.747  Positive charged surface: 206.279  Negative charged surface: 211.468  Volume: 206.5
  Hydrophobic surface: 293.097  Hydrophilic surface: 124.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.