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CHEMBRIDGE-ZINC01054356

 MMsINC code: MMs00654043
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)CC
InChI:   InChI=1/C9H11NO3S/c1-3-7(11)10-8-6(4-5-14-8)9(12)13-2/h4-5H,3H2,1-2H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=32.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -2.14284  SlogP: 1.8832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194589  Sterimol/B1: 2.37478  Sterimol/B2: 2.37604  Sterimol/B3: 3.42463
  Sterimol/B4: 6.09847  Sterimol/L: 13.3987 
 
 Surface and Volume Properties
  Accessible surface: 415.236  Positive charged surface: 267.826  Negative charged surface: 147.41  Volume: 190.75
  Hydrophobic surface: 325.502  Hydrophilic surface: 89.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.