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OTAVA-ZINC05588341

 MMsINC code: MMs02603877
Type: Neutral
Formula: C11H12IN5OS
SMILES:   Ic1cc(C)c(NC(=O)CSc2nncn2N)cc1
InChI:   InChI=1/C11H12IN5OS/c1-7-4-8(12)2-3-9(7)15-10(18)5-19-11-16-14-6-17(11)13/h2-4,6H,5,13H2,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=66.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.221 g/mol  logS: -4.73487  SlogP: 1.63572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154667  Sterimol/B1: 1.99737  Sterimol/B2: 2.48285  Sterimol/B3: 2.99588
  Sterimol/B4: 6.76384  Sterimol/L: 17.8457 
 
 Surface and Volume Properties
  Accessible surface: 534.319  Positive charged surface: 269.697  Negative charged surface: 264.622  Volume: 269.5
  Hydrophobic surface: 351.964  Hydrophilic surface: 182.355
 
 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.