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ENAMINE-ZINC06588032

 MMsINC code: MMs01679375
Type: Neutral
Formula: C18H26N4O2S
SMILES:   s1c2c(nc1CN1CCN(CC1)CC(=O)NCCCOC)cccc2
InChI:   InChI=1/C18H26N4O2S/c1-24-12-4-7-19-17(23)13-21-8-10-22(11-9-21)14-18-20-15-5-2-3-6-16(15)25-18/h2-3,5-6H,4,7-14H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=103.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -2.33697  SlogP: 1.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351295  Sterimol/B1: 3.60076  Sterimol/B2: 3.71515  Sterimol/B3: 3.82475
  Sterimol/B4: 7.50353  Sterimol/L: 21.3338 
 
 Surface and Volume Properties
  Accessible surface: 668.184  Positive charged surface: 513.762  Negative charged surface: 154.422  Volume: 354.375
  Hydrophobic surface: 584.427  Hydrophilic surface: 83.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01679376
ENAMINE-ZINC06588032