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PUBCHEM-ZINC04781946

 MMsINC code: MMs03170813
Type: Neutral
Formula: C20H34N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CCCC)CC)CCN1CCOCC1)C
InChI:   InChI=1/C20H34N4O3S/c1-4-6-7-17(5-2)19(26)24(9-8-23-10-12-27-13-11-23)14-18(25)22-20-21-16(3)15-28-20/h15,17H,4-14H2,1-3H3,(H,21,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=123.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.583 g/mol  logS: -4.09946  SlogP: 2.76722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110365  Sterimol/B1: 2.54758  Sterimol/B2: 2.92771  Sterimol/B3: 5.2615
  Sterimol/B4: 12.9033  Sterimol/L: 17.813 
 
 Surface and Volume Properties
  Accessible surface: 722.798  Positive charged surface: 531.365  Negative charged surface: 191.433  Volume: 404.625
  Hydrophobic surface: 587.377  Hydrophilic surface: 135.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03170814
PUBCHEM-ZINC04781946