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NCID-ZINC00339645

 MMsINC code: MMs02214294
Type: Neutral
Formula: C9H8ClNO2S
SMILES:   ClC(C#N)CS(=O)(=O)c1ccccc1
InChI:   InChI=1/C9H8ClNO2S/c10-8(6-11)7-14(12,13)9-4-2-1-3-5-9/h1-5,8H,7H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.687 g/mol  logS: -2.66822  SlogP: 2.01118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115863  Sterimol/B1: 3.49557  Sterimol/B2: 3.60904  Sterimol/B3: 3.64083
  Sterimol/B4: 4.21008  Sterimol/L: 12.6967 
 
 Surface and Volume Properties
  Accessible surface: 399.642  Positive charged surface: 159.833  Negative charged surface: 239.808  Volume: 189.375
  Hydrophobic surface: 223.524  Hydrophilic surface: 176.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.