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CHEMDIV-ZINC04111255

 MMsINC code: MMs00927148
Type: Neutral
Formula: C16H17N3OS
SMILES:   s1ccnc1N1C(N2C(CCC2)C1=O)c1cc(ccc1)C
InChI:   InChI=1/C16H17N3OS/c1-11-4-2-5-12(10-11)14-18-8-3-6-13(18)15(20)19(14)16-17-7-9-21-16/h2,4-5,7,9-10,13-14H,3,6,8H2,1H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=80.0146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -3.67401  SlogP: 3.05682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189856  Sterimol/B1: 2.95221  Sterimol/B2: 3.46857  Sterimol/B3: 4.96015
  Sterimol/B4: 8.24644  Sterimol/L: 12.2404 
 
 Surface and Volume Properties
  Accessible surface: 500.339  Positive charged surface: 332.274  Negative charged surface: 168.064  Volume: 281.875
  Hydrophobic surface: 444.542  Hydrophilic surface: 55.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.