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PUBCHEM-ZINC00177960

 MMsINC code: MMs02636622
Type: Neutral
Formula: C15H18N2O2S
SMILES:   s1c2c(cc1C(N(O)C(=O)C1NCCC1)C)cccc2
InChI:   InChI=1/C15H18N2O2S/c1-10(17(19)15(18)12-6-4-8-16-12)14-9-11-5-2-3-7-13(11)20-14/h2-3,5,7,9-10,12,16,19H,4,6,8H2,1H3/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -3.63428  SlogP: 3.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113327  Sterimol/B1: 2.11603  Sterimol/B2: 3.56949  Sterimol/B3: 4.21537
  Sterimol/B4: 7.82234  Sterimol/L: 14.7617 
 
 Surface and Volume Properties
  Accessible surface: 521.155  Positive charged surface: 326.108  Negative charged surface: 189.359  Volume: 277.625
  Hydrophobic surface: 428.728  Hydrophilic surface: 92.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02636623
PUBCHEM-ZINC00177960