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NCID-ZINC01751642

 MMsINC code: MMs02362353
Type: Neutral
Formula: C9H15NO2S
SMILES:   S1C(CCCC)C(=O)NC(=O)C1C
InChI:   InChI=1/C9H15NO2S/c1-3-4-5-7-9(12)10-8(11)6(2)13-7/h6-7H,3-5H2,1-2H3,(H,10,11,12)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=29.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.29 g/mol  logS: -3.17777  SlogP: 1.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551477  Sterimol/B1: 2.924  Sterimol/B2: 3.01031  Sterimol/B3: 3.34298
  Sterimol/B4: 5.6594  Sterimol/L: 13.0737 
 
 Surface and Volume Properties
  Accessible surface: 405.872  Positive charged surface: 268.956  Negative charged surface: 136.915  Volume: 192.625
  Hydrophobic surface: 232.726  Hydrophilic surface: 173.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.