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PUBCHEM-ZINC00193114

MMsINC code: MMs02638114

Type: Ionized
Formula: C13H13N2O2S-
SMILES:   S(CCC(=O)[O-])c1nccn1Cc1ccccc1
InChI:   InChI=1/C13H14N2O2S/c16-12(17)6-9-18-13-14-7-8-15(13)10-11-4-2-1-3-5-11/h1-5,7-8H,6,9-10H2,(H,16,17)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -3.41236  SlogP: 1.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881577  Sterimol/B1: 2.2284  Sterimol/B2: 2.88834  Sterimol/B3: 4.52789
  Sterimol/B4: 7.67661  Sterimol/L: 14.3164 
 
 Surface and Volume Properties
  Accessible surface: 490.297  Positive charged surface: 286.117  Negative charged surface: 204.179  Volume: 245.875
  Hydrophobic surface: 330.839  Hydrophilic surface: 159.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02638113
PUBCHEM-ZINC00193114