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OTAVA-ZINC05375555

 MMsINC code: MMs02595356
Type: Neutral
Formula: C12H14N2OS
SMILES:   S1\C(\NC(=O)C1C)=N/c1cc(C)c(cc1)C
InChI:   InChI=1/C12H14N2OS/c1-7-4-5-10(6-8(7)2)13-12-14-11(15)9(3)16-12/h4-6,9H,1-3H3,(H,13,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=32.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -4.54078  SlogP: 2.54244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080417  Sterimol/B1: 2.41259  Sterimol/B2: 3.22761  Sterimol/B3: 3.50006
  Sterimol/B4: 5.30738  Sterimol/L: 13.4768 
 
 Surface and Volume Properties
  Accessible surface: 452.748  Positive charged surface: 268.416  Negative charged surface: 184.332  Volume: 223.25
  Hydrophobic surface: 312.461  Hydrophilic surface: 140.287
 
 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.