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PUBCHEM-ZINC00193114

 MMsINC code: MMs02638113
Type: Neutral
Formula: C13H14N2O2S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.15191  SlogP: 2.7646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727183  Sterimol/B1: 2.22413  Sterimol/B2: 2.65449  Sterimol/B3: 4.49193
  Sterimol/B4: 7.79956  Sterimol/L: 14.9945 
 
 Surface and Volume Properties
  Accessible surface: 496.147  Positive charged surface: 312.75  Negative charged surface: 183.397  Volume: 248
  Hydrophobic surface: 336.239  Hydrophilic surface: 159.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02638114
PUBCHEM-ZINC00193114