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CHEMBRIDGE-ZINC00367166

 MMsINC code: MMs00610522
Type: Neutral
Formula: C18H17N3OS
SMILES:   s1c2nc3CCCc3cc2c(N)c1C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C18H17N3OS/c1-10-4-2-6-12(8-10)20-17(22)16-15(19)13-9-11-5-3-7-14(11)21-18(13)23-16/h2,4,6,8-9H,3,5,7,19H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=81.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -5.28297  SlogP: 3.92786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159427  Sterimol/B1: 2.25082  Sterimol/B2: 2.49509  Sterimol/B3: 3.59721
  Sterimol/B4: 5.93012  Sterimol/L: 18.7436 
 
 Surface and Volume Properties
  Accessible surface: 562.957  Positive charged surface: 338.325  Negative charged surface: 219.086  Volume: 302.375
  Hydrophobic surface: 462.613  Hydrophilic surface: 100.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.