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ASINEX-ZINC00318360

 MMsINC code: MMs00117598
Type: Neutral
Formula: C9H9NO3S
SMILES:   S1CCC(NC(=O)c2occc2)C1=O
InChI:   InChI=1/C9H9NO3S/c11-8(7-2-1-4-13-7)10-6-3-5-14-9(6)12/h1-2,4,6H,3,5H2,(H,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=27.3561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.241 g/mol  logS: -3.01238  SlogP: 1.0415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568977  Sterimol/B1: 2.95773  Sterimol/B2: 3.5317  Sterimol/B3: 3.57983
  Sterimol/B4: 3.60769  Sterimol/L: 12.9794 
 
 Surface and Volume Properties
  Accessible surface: 397.489  Positive charged surface: 204.511  Negative charged surface: 192.978  Volume: 182.625
  Hydrophobic surface: 256.472  Hydrophilic surface: 141.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.