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PUBCHEM-ZINC02941706

 MMsINC code: MMs02963776
Type: Ionized
Formula: C9H12NO2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCC
InChI:   InChI=1/C9H12NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H-,10,11,12)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.266 g/mol  logS: -3.14024  SlogP: 1.61067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678625  Sterimol/B1: 2.86568  Sterimol/B2: 3.20408  Sterimol/B3: 3.61699
  Sterimol/B4: 3.7333  Sterimol/L: 13.183 
 
 Surface and Volume Properties
  Accessible surface: 398.38  Positive charged surface: 208.044  Negative charged surface: 190.335  Volume: 182.75
  Hydrophobic surface: 271.333  Hydrophilic surface: 127.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02963775
PUBCHEM-ZINC02941706