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SIAL-ZINC05349747

 MMsINC code: MMs03929962
Type: Neutral
Formula: C19H27N5O5S
SMILES:   S(CCCCC(=O)NC(CCC(OCC)=O)C(OCC)=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C19H27N5O5S/c1-3-28-15(26)9-8-13(19(27)29-4-2)24-14(25)7-5-6-10-30-18-16-17(21-11-20-16)22-12-23-18/h11-13H,3-10H2,1-2H3,(H,24,25)(H,20,21,22,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=53.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.521 g/mol  logS: -4.81708  SlogP: 2.0065  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283192  Sterimol/B1: 2.02444  Sterimol/B2: 3.67268  Sterimol/B3: 3.97385
  Sterimol/B4: 13.111  Sterimol/L: 21.9689 
 
 Surface and Volume Properties
  Accessible surface: 798.607  Positive charged surface: 591.601  Negative charged surface: 207.006  Volume: 403.25
  Hydrophobic surface: 501.9  Hydrophilic surface: 296.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.