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VITASM-ZINC04723584

 MMsINC code: MMs03960610
Type: Neutral
Formula: C13H13N3OS
SMILES:   S(CC(=O)Nc1ncccn1)c1ccc(cc1)C
InChI:   InChI=1/C13H13N3OS/c1-10-3-5-11(6-4-10)18-9-12(17)16-13-14-7-2-8-15-13/h2-8H,9H2,1H3,(H,14,15,16,17)

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Potential Energy
Epot(MMFF94)=37.1706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.333 g/mol  logS: -4.38123  SlogP: 2.51582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00479072  Sterimol/B1: 2.3776  Sterimol/B2: 2.51227  Sterimol/B3: 2.92202
  Sterimol/B4: 4.90392  Sterimol/L: 17.6717 
 
 Surface and Volume Properties
  Accessible surface: 502.076  Positive charged surface: 319.534  Negative charged surface: 182.542  Volume: 244.75
  Hydrophobic surface: 383.113  Hydrophilic surface: 118.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.