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ENAMINE-ZINC03249975

 MMsINC code: MMs01330081
Type: Neutral
Formula: C14H19N3OS
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CN(C)C)C
InChI:   InChI=1/C14H19N3OS/c1-8-4-5-9-10(6-8)19-14-12(9)13(18)15-11(16-14)7-17(2)3/h8H,4-7H2,1-3H3,(H,15,16,18)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.392 g/mol  logS: -3.65838  SlogP: 2.20784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330077  Sterimol/B1: 2.8513  Sterimol/B2: 3.27441  Sterimol/B3: 3.3958
  Sterimol/B4: 5.52354  Sterimol/L: 15.9136 
 
 Surface and Volume Properties
  Accessible surface: 499.929  Positive charged surface: 383.912  Negative charged surface: 116.017  Volume: 266
  Hydrophobic surface: 403.686  Hydrophilic surface: 96.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01330082
ENAMINE-ZINC03249975