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CHEMDIV-ZINC03062323

 MMsINC code: MMs00909275
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C14H16N2OS/c1-2-3-4-11-5-7-12(8-6-11)13(17)16-14-15-9-10-18-14/h5-10H,2-4H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=44.5635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.84582  SlogP: 3.73797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365286  Sterimol/B1: 2.22402  Sterimol/B2: 2.67376  Sterimol/B3: 4.5422
  Sterimol/B4: 4.6923  Sterimol/L: 18.0977 
 
 Surface and Volume Properties
  Accessible surface: 507.674  Positive charged surface: 314.504  Negative charged surface: 193.169  Volume: 254.625
  Hydrophobic surface: 414.938  Hydrophilic surface: 92.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.