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IBS-ZINC02437432

 MMsINC code: MMs01864031
Type: Neutral
Formula: C14H11NO3S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N=C1SC1CCOC1=O
InChI:   InChI=1/C14H11NO3S2/c16-12-11(8-9-4-2-1-3-5-9)20-14(15-12)19-10-6-7-18-13(10)17/h1-5,8,10H,6-7H2/b11-8-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=77.5509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -5.15083  SlogP: 2.7056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207189  Sterimol/B1: 2.8634  Sterimol/B2: 3.02874  Sterimol/B3: 3.03319
  Sterimol/B4: 5.84476  Sterimol/L: 16.611 
 
 Surface and Volume Properties
  Accessible surface: 503.084  Positive charged surface: 261.244  Negative charged surface: 241.839  Volume: 260.5
  Hydrophobic surface: 329.726  Hydrophilic surface: 173.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.