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CHEMBRIDGE-ZINC00306854

 MMsINC code: MMs00605306
Type: Neutral
Formula: C18H19N3S
SMILES:   s1c2CCC(Cc2c2c1ncnc2NCc1ccccc1)C
InChI:   InChI=1/C18H19N3S/c1-12-7-8-15-14(9-12)16-17(20-11-21-18(16)22-15)19-10-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,19,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=51.5608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -6.03232  SlogP: 4.69454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910137  Sterimol/B1: 2.33829  Sterimol/B2: 3.49418  Sterimol/B3: 3.81214
  Sterimol/B4: 10.2103  Sterimol/L: 13.5553 
 
 Surface and Volume Properties
  Accessible surface: 548.987  Positive charged surface: 358.648  Negative charged surface: 185.325  Volume: 303.875
  Hydrophobic surface: 447.331  Hydrophilic surface: 101.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.