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IBS-ZINC02275525

 MMsINC code: MMs01821696
Type: Neutral
Formula: C21H27N5O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc
1
InChI:   InChI=1/C21H27N5O5S/c1-4-6-16-18-19(25(3)24-16)21(27)23-20(22-18)15-13-14(7-8-17(15)31-5-2)32(28,29)26-9-11-30-12-10-26/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23,27)

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Potential Energy
Epot(MMFF94)=76.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.543 g/mol  logS: -4.05533  SlogP: 1.97307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628169  Sterimol/B1: 2.52775  Sterimol/B2: 4.21291  Sterimol/B3: 5.44965
  Sterimol/B4: 8.70627  Sterimol/L: 17.5679 
 
 Surface and Volume Properties
  Accessible surface: 690.987  Positive charged surface: 502.595  Negative charged surface: 188.392  Volume: 413.75
  Hydrophobic surface: 499.803  Hydrophilic surface: 191.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.