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CHEMDIV-ZINC05107584

 MMsINC code: MMs00989536
Type: Neutral
Formula: C18H25N3OS
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NC(C)C)c(cc(c2)C)C
InChI:   InChI=1/C18H25N3OS/c1-11(2)19-17(22)14-6-5-7-21(10-14)18-20-16-13(4)8-12(3)9-15(16)23-18/h8-9,11,14H,5-7,10H2,1-4H3,(H,19,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -4.36938  SlogP: 3.65414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473684  Sterimol/B1: 2.45242  Sterimol/B2: 2.93268  Sterimol/B3: 4.1511
  Sterimol/B4: 8.75194  Sterimol/L: 16.4141 
 
 Surface and Volume Properties
  Accessible surface: 612.115  Positive charged surface: 417.774  Negative charged surface: 194.341  Volume: 333.125
  Hydrophobic surface: 511.591  Hydrophilic surface: 100.524
 
 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.