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OTAVA-ZINC05375634

 MMsINC code: MMs02595394
Type: Neutral
Formula: C12H14N2OS
SMILES:   S1\C(\NC(=O)C1C)=N/c1ccc(cc1)CC
InChI:   InChI=1/C12H14N2OS/c1-3-9-4-6-10(7-5-9)13-12-14-11(15)8(2)16-12/h4-8H,3H2,1-2H3,(H,13,14,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=22.6564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -4.58208  SlogP: 2.48797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404118  Sterimol/B1: 2.30357  Sterimol/B2: 3.42043  Sterimol/B3: 3.80038
  Sterimol/B4: 5.05252  Sterimol/L: 14.6557 
 
 Surface and Volume Properties
  Accessible surface: 461.404  Positive charged surface: 278.912  Negative charged surface: 182.491  Volume: 223.25
  Hydrophobic surface: 294.816  Hydrophilic surface: 166.588
 
 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.