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PUBCHEM-ZINC00858127

 MMsINC code: MMs02739717
Type: Neutral
Formula: C16H15IN2O2S
SMILES:   Ic1ccc(NC(=O)C2N(CCC2)C(=O)c2sccc2)cc1
InChI:   InChI=1/C16H15IN2O2S/c17-11-5-7-12(8-6-11)18-15(20)13-3-1-9-19(13)16(21)14-4-2-10-22-14/h2,4-8,10,13H,1,3,9H2,(H,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=99.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.278 g/mol  logS: -4.77202  SlogP: 3.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906033  Sterimol/B1: 2.38914  Sterimol/B2: 3.4418  Sterimol/B3: 4.18864
  Sterimol/B4: 7.77564  Sterimol/L: 17.2367 
 
 Surface and Volume Properties
  Accessible surface: 572.916  Positive charged surface: 268.415  Negative charged surface: 304.501  Volume: 311.875
  Hydrophobic surface: 517.221  Hydrophilic surface: 55.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.