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PUBCHEM-ZINC05887360

 MMsINC code: MMs03429713
Type: Neutral
Formula: C18H36N4O3S
SMILES:   SCC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)CC(C)C)CCCCN
InChI:   InChI=1/C18H36N4O3S/c1-11(2)9-14(22-18(25)16(20)12(3)4)17(24)21-13(15(23)10-26)7-5-6-8-19/h11-14,16,26H,5-10,19-20H2,1-4H3,(H,21,24)(H,22,25)/t13-,14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=91.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.577 g/mol  logS: -3.53369  SlogP: 0.6133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155888  Sterimol/B1: 2.12137  Sterimol/B2: 4.74429  Sterimol/B3: 7.57565
  Sterimol/B4: 8.20403  Sterimol/L: 17.5185 
 
 Surface and Volume Properties
  Accessible surface: 716.418  Positive charged surface: 509.189  Negative charged surface: 207.229  Volume: 396.875
  Hydrophobic surface: 402.539  Hydrophilic surface: 313.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03429714
PUBCHEM-ZINC05887360