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PUBCHEM-ZINC00503089

 MMsINC code: MMs02694111
Type: Neutral
Formula: C11H11IN2OS
SMILES:   Ic1ccc(NC(=S)NC(=O)C2CC2)cc1
InChI:   InChI=1/C11H11IN2OS/c12-8-3-5-9(6-4-8)13-11(16)14-10(15)7-1-2-7/h3-7H,1-2H2,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=95.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.192 g/mol  logS: -4.35084  SlogP: 2.5142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328506  Sterimol/B1: 2.50197  Sterimol/B2: 3.02483  Sterimol/B3: 3.78748
  Sterimol/B4: 4.72378  Sterimol/L: 16.4459 
 
 Surface and Volume Properties
  Accessible surface: 487.171  Positive charged surface: 225.614  Negative charged surface: 261.557  Volume: 238.875
  Hydrophobic surface: 332.824  Hydrophilic surface: 154.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.