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ASINEX-ZINC03023846

 MMsINC code: MMs00283771
Type: Ionized
Formula: C15H8NO4S2-
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(ccc2)C(=O)[O-])\C(=O)NC1=S
InChI:   InChI=1/C15H9NO4S2/c17-13-12(22-15(21)16-13)7-10-4-5-11(20-10)8-2-1-3-9(6-8)14(18)19/h1-7H,(H,18,19)(H,16,17,21)/p-1/b12-7-

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Potential Energy
Epot(MMFF94)=25.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -6.72054  SlogP: 1.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50151e-05  Sterimol/B1: 2.3238  Sterimol/B2: 2.3422  Sterimol/B3: 4.72404
  Sterimol/B4: 6.90422  Sterimol/L: 14.2971 
 
 Surface and Volume Properties
  Accessible surface: 528.607  Positive charged surface: 202.587  Negative charged surface: 326.02  Volume: 273.875
  Hydrophobic surface: 254.58  Hydrophilic surface: 274.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00283770
ASINEX-ZINC03023846