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CHEMDIV-ZINC04034967

 MMsINC code: MMs00923464
Type: Neutral
Formula: C16H17N3OS
SMILES:   s1ccnc1N1C(N2C(CCC2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C16H17N3OS/c1-11-4-6-12(7-5-11)14-18-9-2-3-13(18)15(20)19(14)16-17-8-10-21-16/h4-8,10,13-14H,2-3,9H2,1H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=80.1089 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: 0.178265  Sterimol/B1: 2.82922  Sterimol/B2: 3.34914  Sterimol/B3: 4.78838
  Sterimol/B4: 8.05413  Sterimol/L: 12.8102 
 
 Surface and Volume Properties
  Accessible surface: 494.933  Positive charged surface: 329.033  Negative charged surface: 165.9  Volume: 279.375
  Hydrophobic surface: 440.875  Hydrophilic surface: 54.058
 
 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.