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PUBCHEM-ZINC02941706

 MMsINC code: MMs02963775
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCC
InChI:   InChI=1/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.354642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -3.11585  SlogP: 1.28647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640939  Sterimol/B1: 2.97708  Sterimol/B2: 3.03333  Sterimol/B3: 3.61731
  Sterimol/B4: 3.61872  Sterimol/L: 13.4013 
 
 Surface and Volume Properties
  Accessible surface: 399.846  Positive charged surface: 231.443  Negative charged surface: 168.404  Volume: 184.625
  Hydrophobic surface: 246.97  Hydrophilic surface: 152.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02963776
PUBCHEM-ZINC02941706