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PUBCHEM-ZINC04798183

 MMsINC code: MMs03172969
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C(CCCC)CC)CC=C)C
InChI:   InChI=1/C17H27N3O2S/c1-5-8-9-14(7-3)16(22)20(10-6-2)12-15(21)19-17-18-11-13(4)23-17/h6,11,14H,2,5,7-10,12H2,1,3-4H3,(H,18,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=65.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.40632  SlogP: 3.62102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973045  Sterimol/B1: 2.13447  Sterimol/B2: 3.68138  Sterimol/B3: 3.73818
  Sterimol/B4: 12.3332  Sterimol/L: 15.3686 
 
 Surface and Volume Properties
  Accessible surface: 642.876  Positive charged surface: 422.622  Negative charged surface: 220.254  Volume: 342.75
  Hydrophobic surface: 468.09  Hydrophilic surface: 174.786
 
 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: no related molecules available.