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PUBCHEM-ZINC06883899

 MMsINC code: MMs03888117
Type: Neutral
Formula: C13H18N2O3S
SMILES:   s1cccc1C(=O)NC(C(=O)NC1CCCC1)CO
InChI:   InChI=1/C13H18N2O3S/c16-8-10(12(17)14-9-4-1-2-5-9)15-13(18)11-6-3-7-19-11/h3,6-7,9-10,16H,1-2,4-5,8H2,(H,14,17)(H,15,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -2.26363  SlogP: 0.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671865  Sterimol/B1: 3.02551  Sterimol/B2: 3.38925  Sterimol/B3: 3.74586
  Sterimol/B4: 5.54217  Sterimol/L: 16.3435 
 
 Surface and Volume Properties
  Accessible surface: 522.76  Positive charged surface: 320.241  Negative charged surface: 202.519  Volume: 263.125
  Hydrophobic surface: 411.617  Hydrophilic surface: 111.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.