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NANOSIN-ZINC01515556

 MMsINC code: MMs02198510
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)CCC
InChI:   InChI=1/C13H14N2OS/c1-2-3-10-4-6-11(7-5-10)12(16)15-13-14-8-9-17-13/h4-9H,2-3H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=44.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.3306  SlogP: 3.34787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219366  Sterimol/B1: 2.46767  Sterimol/B2: 3.04903  Sterimol/B3: 3.31332
  Sterimol/B4: 4.44128  Sterimol/L: 16.7829 
 
 Surface and Volume Properties
  Accessible surface: 479.348  Positive charged surface: 284.917  Negative charged surface: 194.431  Volume: 237.625
  Hydrophobic surface: 384.767  Hydrophilic surface: 94.581
 
 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.