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CHEMBRIDGE-ZINC00358656

 MMsINC code: MMs00609463
Type: Neutral
Formula: C11H13IN2OS
SMILES:   Ic1ccc(NC(=S)NC(=O)CCC)cc1
InChI:   InChI=1/C11H13IN2OS/c1-2-3-10(15)14-11(16)13-9-6-4-8(12)5-7-9/h4-7H,2-3H2,1H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=89.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.208 g/mol  logS: -4.76633  SlogP: 2.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239681  Sterimol/B1: 2.82295  Sterimol/B2: 2.84172  Sterimol/B3: 3.7705
  Sterimol/B4: 3.87591  Sterimol/L: 17.5688 
 
 Surface and Volume Properties
  Accessible surface: 500.225  Positive charged surface: 254.235  Negative charged surface: 245.99  Volume: 246.75
  Hydrophobic surface: 361.893  Hydrophilic surface: 138.332
 
 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.