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IFLAB-ZINC04138641

 MMsINC code: MMs02021107
Type: Neutral
Formula: C18H24N4OS
SMILES:   S(CCC(C)C)c1nnc(n1CCOC)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H24N4OS/c1-13(2)8-11-24-18-21-20-17(22(18)9-10-23-3)15-12-19-16-7-5-4-6-14(15)16/h4-7,12-13,19H,8-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=50.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -6.17815  SlogP: 4.4774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715129  Sterimol/B1: 3.43417  Sterimol/B2: 4.69029  Sterimol/B3: 4.86762
  Sterimol/B4: 7.12018  Sterimol/L: 18.0534 
 
 Surface and Volume Properties
  Accessible surface: 641.074  Positive charged surface: 428.193  Negative charged surface: 209.347  Volume: 344.125
  Hydrophobic surface: 482.419  Hydrophilic surface: 158.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.