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ASINEX-ZINC00180442

 MMsINC code: MMs00086022
Type: Ionized
Formula: C13H10NO3S2-
SMILES:   s1c2c(CCC2)c(C(=O)[O-])c1NC(=O)c1sccc1
InChI:   InChI=1/C13H11NO3S2/c15-11(9-5-2-6-18-9)14-12-10(13(16)17)7-3-1-4-8(7)19-12/h2,5-6H,1,3-4H2,(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=36.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.92999  SlogP: 1.91404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120954  Sterimol/B1: 2.61927  Sterimol/B2: 2.76853  Sterimol/B3: 3.54179
  Sterimol/B4: 5.34801  Sterimol/L: 15.4898 
 
 Surface and Volume Properties
  Accessible surface: 468.834  Positive charged surface: 239.288  Negative charged surface: 229.546  Volume: 244.75
  Hydrophobic surface: 358.732  Hydrophilic surface: 110.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00086021
ASINEX-ZINC00180442