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PUBCHEM-ZINC06138712

 MMsINC code: MMs03560891
Type: Neutral
Formula: C15H29N3OS
SMILES:   S=C(N(CC1OCCC1)C1CCN(CC1)C)NCCC
InChI:   InChI=1/C15H29N3OS/c1-3-8-16-15(20)18(12-14-5-4-11-19-14)13-6-9-17(2)10-7-13/h13-14H,3-12H2,1-2H3,(H,16,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=83.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.483 g/mol  logS: -2.62619  SlogP: 1.8461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119439  Sterimol/B1: 2.35292  Sterimol/B2: 3.12777  Sterimol/B3: 4.3874
  Sterimol/B4: 9.80182  Sterimol/L: 15.0474 
 
 Surface and Volume Properties
  Accessible surface: 564.729  Positive charged surface: 469.235  Negative charged surface: 95.4932  Volume: 311.375
  Hydrophobic surface: 498.35  Hydrophilic surface: 66.379
 
 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


MMs03560892
PUBCHEM-ZINC06138712