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PEAKDALE-ZINC01742407

 MMsINC code: MMs02615322
Type: Neutral
Formula: C18H26N4O2S
SMILES:   S(CC(=O)N(C1CC1)C1CCN(CC1)C(=O)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C18H26N4O2S/c1-12-10-13(2)20-18(19-12)25-11-17(24)22(15-4-5-15)16-6-8-21(9-7-16)14(3)23/h10,15-16H,4-9,11H2,1-3H3

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Potential Energy
Epot(MMFF94)=66.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -3.78294  SlogP: 2.18744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515034  Sterimol/B1: 3.35475  Sterimol/B2: 3.90981  Sterimol/B3: 3.94012
  Sterimol/B4: 7.19718  Sterimol/L: 18.1249 
 
 Surface and Volume Properties
  Accessible surface: 645.91  Positive charged surface: 425.197  Negative charged surface: 220.713  Volume: 354.25
  Hydrophobic surface: 494.937  Hydrophilic surface: 150.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.