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OTAVA-ZINC05375563

 MMsINC code: MMs02595361
Type: Neutral
Formula: C11H11FN2OS
SMILES:   S1\C(\NC(=O)C1CC)=N\c1ccc(F)cc1
InChI:   InChI=1/C11H11FN2OS/c1-2-9-10(15)14-11(16-9)13-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H,13,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=18.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.286 g/mol  logS: -4.08969  SlogP: 2.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921265  Sterimol/B1: 1.969  Sterimol/B2: 2.60593  Sterimol/B3: 3.73873
  Sterimol/B4: 6.39865  Sterimol/L: 12.3906 
 
 Surface and Volume Properties
  Accessible surface: 430.05  Positive charged surface: 238.23  Negative charged surface: 191.82  Volume: 209.625
  Hydrophobic surface: 295.113  Hydrophilic surface: 134.937
 
 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.