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MAYBRIDGE-ZINC00149550

 MMsINC code: MMs02141396
Type: Neutral
Formula: C13H13NO2S3
SMILES:   S1CCCCSC1=C(S(=O)(=O)c1ccccc1)C#N
InChI:   InChI=1/C13H13NO2S3/c14-10-12(13-17-8-4-5-9-18-13)19(15,16)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -5.13196  SlogP: 3.41318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966539  Sterimol/B1: 3.15403  Sterimol/B2: 3.44724  Sterimol/B3: 4.87565
  Sterimol/B4: 5.40792  Sterimol/L: 14.3742 
 
 Surface and Volume Properties
  Accessible surface: 484.99  Positive charged surface: 246.46  Negative charged surface: 238.529  Volume: 267.25
  Hydrophobic surface: 330.559  Hydrophilic surface: 154.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.