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VITASM-ZINC04674578

 MMsINC code: MMs03954904
Type: Neutral
Formula: C12H11IN2O2S
SMILES:   Ic1cc(ccc1O)\C=C/1\S\C(=N/C)\N(C)C\1=O
InChI:   InChI=1/C12H11IN2O2S/c1-14-12-15(2)11(17)10(18-12)6-7-3-4-9(16)8(13)5-7/h3-6,16H,1-2H3/b10-6-,14-12-

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Potential Energy
Epot(MMFF94)=59.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.202 g/mol  logS: -3.70901  SlogP: 2.5287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259478  Sterimol/B1: 2.11296  Sterimol/B2: 2.96756  Sterimol/B3: 3.01767
  Sterimol/B4: 7.41674  Sterimol/L: 14.8056 
 
 Surface and Volume Properties
  Accessible surface: 500.734  Positive charged surface: 285.387  Negative charged surface: 215.347  Volume: 258.25
  Hydrophobic surface: 383.014  Hydrophilic surface: 117.72
 
 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.