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ANALYTICONDISCOVERY-ZINC05415273

 MMsINC code: MMs00037220
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CC1CCN(CC1CC)C(=O)C(C)(C)C
InChI:   InChI=1/C17H27N3O2S/c1-5-12-11-20(15(22)17(2,3)4)8-6-13(12)10-14(21)19-16-18-7-9-23-16/h7,9,12-13H,5-6,8,10-11H2,1-4H3,(H,18,19,21)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=104.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -2.96521  SlogP: 3.3925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829263  Sterimol/B1: 2.35672  Sterimol/B2: 3.06019  Sterimol/B3: 4.71759
  Sterimol/B4: 8.36486  Sterimol/L: 17.0809 
 
 Surface and Volume Properties
  Accessible surface: 574.052  Positive charged surface: 392.365  Negative charged surface: 181.687  Volume: 330.75
  Hydrophobic surface: 418.437  Hydrophilic surface: 155.615
 
 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.