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ASINEX-ZINC01214918

 MMsINC code: MMs00231385
Type: Neutral
Formula: C16H11NO3S2
SMILES:   S1\C(=C/c2cc3c(cc2)cccc3)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C16H11NO3S2/c18-14(19)9-17-15(20)13(22-16(17)21)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2,(H,18,19)/b13-8-

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Potential Energy
Epot(MMFF94)=74.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -6.11167  SlogP: 3.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306309  Sterimol/B1: 3.19892  Sterimol/B2: 3.70809  Sterimol/B3: 4.13173
  Sterimol/B4: 5.96038  Sterimol/L: 16.4623 
 
 Surface and Volume Properties
  Accessible surface: 526.816  Positive charged surface: 233.274  Negative charged surface: 283.523  Volume: 282.375
  Hydrophobic surface: 301.918  Hydrophilic surface: 224.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00231386
ASINEX-ZINC01214918