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IFLAB-ZINC04585277

 MMsINC code: MMs02063422
Type: Neutral
Formula: C18H25N3OS
SMILES:   s1c2c(nc1N(C(=O)C1CCCCC1)CCN(C)C)cccc2
InChI:   InChI=1/C18H25N3OS/c1-20(2)12-13-21(17(22)14-8-4-3-5-9-14)18-19-15-10-6-7-11-16(15)23-18/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -4.52024  SlogP: 3.7712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834508  Sterimol/B1: 2.32339  Sterimol/B2: 4.44477  Sterimol/B3: 6.26092
  Sterimol/B4: 6.50395  Sterimol/L: 14.0309 
 
 Surface and Volume Properties
  Accessible surface: 575.622  Positive charged surface: 420.99  Negative charged surface: 154.632  Volume: 330.875
  Hydrophobic surface: 539.779  Hydrophilic surface: 35.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02063423
IFLAB-ZINC04585277