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ASINEX-ZINC00087317

 MMsINC code: MMs00072582
Type: Neutral
Formula: C14H13NO3S2
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C14H13NO3S2/c16-12(10-6-3-7-19-10)15-13-11(14(17)18)8-4-1-2-5-9(8)20-13/h3,6-7H,1-2,4-5H2,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=48.3319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -4.18476  SlogP: 3.63884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230032  Sterimol/B1: 2.96037  Sterimol/B2: 2.98822  Sterimol/B3: 3.49269
  Sterimol/B4: 6.0177  Sterimol/L: 15.5668 
 
 Surface and Volume Properties
  Accessible surface: 509.408  Positive charged surface: 271.453  Negative charged surface: 237.955  Volume: 264.125
  Hydrophobic surface: 389.425  Hydrophilic surface: 119.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00072583
ASINEX-ZINC00087317