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NCID-ZINC05004315

 MMsINC code: MMs02426553
Type: Neutral
Formula: C10H11ClS
SMILES:   Cl\C(=C/CSc1ccccc1)\C
InChI:   InChI=1/C10H11ClS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.717 g/mol  logS: -3.75029  SlogP: 4.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674192  Sterimol/B1: 2.24261  Sterimol/B2: 2.94674  Sterimol/B3: 4.01165
  Sterimol/B4: 4.72171  Sterimol/L: 13.5125 
 
 Surface and Volume Properties
  Accessible surface: 406.667  Positive charged surface: 186.249  Negative charged surface: 220.418  Volume: 192.625
  Hydrophobic surface: 360.141  Hydrophilic surface: 46.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.