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PUBCHEM-ZINC06051266

 MMsINC code: MMs03515794
Type: Neutral
Formula: C20H33N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CCCC)CC)C1CCCCC1)C
InChI:   InChI=1/C20H33N3O2S/c1-4-6-10-16(5-2)19(25)23(17-11-8-7-9-12-17)13-18(24)22-20-21-15(3)14-26-20/h14,16-17H,4-13H2,1-3H3,(H,21,22,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=61.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.569 g/mol  logS: -5.38123  SlogP: 4.76772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234388  Sterimol/B1: 2.42971  Sterimol/B2: 2.44305  Sterimol/B3: 8.28196
  Sterimol/B4: 8.54946  Sterimol/L: 17.2904 
 
 Surface and Volume Properties
  Accessible surface: 678.398  Positive charged surface: 470.334  Negative charged surface: 208.065  Volume: 385.875
  Hydrophobic surface: 557.393  Hydrophilic surface: 121.005
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.