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IBS-ZINC05151130

 MMsINC code: MMs01924749
Type: Neutral
Formula: C22H30N4O2S
SMILES:   s1c2c(ncnc2N(CC(O)C)CC(O)C)c2c3c(CCC3)c(nc12)CCCC
InChI:   InChI=1/C22H30N4O2S/c1-4-5-9-17-15-7-6-8-16(15)18-19-20(29-22(18)25-17)21(24-12-23-19)26(10-13(2)27)11-14(3)28/h12-14,27-28H,4-11H2,1-3H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=146.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -6.19119  SlogP: 3.63871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875806  Sterimol/B1: 2.21306  Sterimol/B2: 2.72348  Sterimol/B3: 6.53858
  Sterimol/B4: 8.35263  Sterimol/L: 19.2416 
 
 Surface and Volume Properties
  Accessible surface: 699.531  Positive charged surface: 505.652  Negative charged surface: 189.134  Volume: 404
  Hydrophobic surface: 491.598  Hydrophilic surface: 207.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.