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MAYBRIDGE-ZINC00115909

 MMsINC code: MMs02134247
Type: Neutral
Formula: C13H11NO3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)c1ccccc1
InChI:   InChI=1/C13H11NO3S/c1-17-13(16)10-7-8-18-12(10)14-11(15)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=58.4741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -3.70161  SlogP: 2.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461384  Sterimol/B1: 1.969  Sterimol/B2: 2.37255  Sterimol/B3: 2.37743
  Sterimol/B4: 7.94629  Sterimol/L: 14.0188 
 
 Surface and Volume Properties
  Accessible surface: 475.282  Positive charged surface: 267.62  Negative charged surface: 207.662  Volume: 237.125
  Hydrophobic surface: 411.354  Hydrophilic surface: 63.928
 
 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.