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NCID-ZINC01596731

 MMsINC code: MMs02250675
Type: Neutral
Formula: C12H15NO2S
SMILES:   S=C(OC1CCCC1O)Nc1ccccc1
InChI:   InChI=1/C12H15NO2S/c14-10-7-4-8-11(10)15-12(16)13-9-5-2-1-3-6-9/h1-3,5-6,10-11,14H,4,7-8H2,(H,13,16)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=95.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.323 g/mol  logS: -3.45036  SlogP: 2.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883915  Sterimol/B1: 3.43912  Sterimol/B2: 3.46644  Sterimol/B3: 4.28162
  Sterimol/B4: 4.32419  Sterimol/L: 14.5534 
 
 Surface and Volume Properties
  Accessible surface: 458.622  Positive charged surface: 295.542  Negative charged surface: 163.08  Volume: 225.5
  Hydrophobic surface: 338.245  Hydrophilic surface: 120.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.