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CHEMBRIDGE-ZINC00306736

 MMsINC code: MMs00605259
Type: Neutral
Formula: C19H21N3S
SMILES:   s1c2CCC(Cc2c2c1ncnc2NCCc1ccccc1)C
InChI:   InChI=1/C19H21N3S/c1-13-7-8-16-15(11-13)17-18(21-12-22-19(17)23-16)20-10-9-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H,20,21,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=58.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -6.09379  SlogP: 4.47061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055083  Sterimol/B1: 2.14279  Sterimol/B2: 3.59306  Sterimol/B3: 3.74169
  Sterimol/B4: 9.68511  Sterimol/L: 16.6088 
 
 Surface and Volume Properties
  Accessible surface: 584.376  Positive charged surface: 381.141  Negative charged surface: 198.221  Volume: 321
  Hydrophobic surface: 482.071  Hydrophilic surface: 102.305
 
 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.