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ASINEX-ZINC02302012

 MMsINC code: MMs00268292
Type: Neutral
Formula: C10H6INO2S2
SMILES:   Ic1cc(ccc1O)\C=C/1\SC(=S)NC\1=O
InChI:   InChI=1/C10H6INO2S2/c11-6-3-5(1-2-7(6)13)4-8-9(14)12-10(15)16-8/h1-4,13H,(H,12,14,15)/b8-4+

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Potential Energy
Epot(MMFF94)=42.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.199 g/mol  logS: -4.97351  SlogP: 2.4856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441053  Sterimol/B1: 2.17999  Sterimol/B2: 3.19155  Sterimol/B3: 4.23476
  Sterimol/B4: 4.74761  Sterimol/L: 15.1946 
 
 Surface and Volume Properties
  Accessible surface: 451.658  Positive charged surface: 152.344  Negative charged surface: 299.314  Volume: 227.5
  Hydrophobic surface: 223.831  Hydrophilic surface: 227.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.