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ANALYTICONDISCOVERY-ZINC05414231

 MMsINC code: MMs00036921
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1ccnc1NC(=O)CC1CCN(CC1CC)C(=O)C
InChI:   InChI=1/C14H21N3O2S/c1-3-11-9-17(10(2)18)6-4-12(11)8-13(19)16-14-15-5-7-20-14/h5,7,11-12H,3-4,6,8-9H2,1-2H3,(H,15,16,19)/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=64.4304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.3599  SlogP: 2.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665321  Sterimol/B1: 2.35755  Sterimol/B2: 2.75631  Sterimol/B3: 4.46296
  Sterimol/B4: 7.20459  Sterimol/L: 15.8975 
 
 Surface and Volume Properties
  Accessible surface: 524.92  Positive charged surface: 354.498  Negative charged surface: 170.423  Volume: 280.25
  Hydrophobic surface: 404.632  Hydrophilic surface: 120.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.