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ASINEX-ZINC01446532

 MMsINC code: MMs00254797
Type: Neutral
Formula: C16H11NO3S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(=O)C)\C(=O)NC1=S
InChI:   InChI=1/C16H11NO3S2/c1-9(18)10-2-4-11(5-3-10)13-7-6-12(20-13)8-14-15(19)17-16(21)22-14/h2-8H,1H3,(H,17,19,21)/b14-8+

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Potential Energy
Epot(MMFF94)=61.0102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -6.80296  SlogP: 3.638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00479819  Sterimol/B1: 2.53062  Sterimol/B2: 2.53741  Sterimol/B3: 5.09909
  Sterimol/B4: 5.97797  Sterimol/L: 17.3675 
 
 Surface and Volume Properties
  Accessible surface: 536.303  Positive charged surface: 239.288  Negative charged surface: 297.015  Volume: 285.75
  Hydrophobic surface: 314.815  Hydrophilic surface: 221.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.