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PUBCHEM-ZINC04345906

 MMsINC code: MMs03115347
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C(CCCC)CC)CC(C)C)C
InChI:   InChI=1/C18H31N3O2S/c1-6-8-9-15(7-2)17(23)21(11-13(3)4)12-16(22)20-18-19-10-14(5)24-18/h10,13,15H,6-9,11-12H2,1-5H3,(H,19,20,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=71.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -4.64084  SlogP: 4.09102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11989  Sterimol/B1: 2.29417  Sterimol/B2: 3.62303  Sterimol/B3: 3.78021
  Sterimol/B4: 12.7197  Sterimol/L: 15.0078 
 
 Surface and Volume Properties
  Accessible surface: 654.907  Positive charged surface: 449.346  Negative charged surface: 205.561  Volume: 362.625
  Hydrophobic surface: 503.094  Hydrophilic surface: 151.813
 
 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.