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PUBCHEM-ZINC05231915

 MMsINC code: MMs03226410
Type: Neutral
Formula: C11H12N2O3S
SMILES:   s1cccc1C1NC(C)=C(NC1=O)C(OC)=O
InChI:   InChI=1/C11H12N2O3S/c1-6-8(11(15)16-2)13-10(14)9(12-6)7-4-3-5-17-7/h3-5,9,12H,1-2H3,(H,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=97.1268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.294 g/mol  logS: -2.30591  SlogP: 1.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183932  Sterimol/B1: 2.43489  Sterimol/B2: 3.39945  Sterimol/B3: 5.22261
  Sterimol/B4: 5.6756  Sterimol/L: 13.7002 
 
 Surface and Volume Properties
  Accessible surface: 440.54  Positive charged surface: 268.965  Negative charged surface: 171.575  Volume: 221.375
  Hydrophobic surface: 312.091  Hydrophilic surface: 128.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.