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IBS-ZINC02272297

 MMsINC code: MMs01820579
Type: Neutral
Formula: C23H31N5O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)c
c1
InChI:   InChI=1/C23H31N5O4S/c1-4-10-18-20-21(27(3)26-18)23(29)25-22(24-20)17-15-16(11-12-19(17)32-5-2)33(30,31)28-13-8-6-7-9-14-28/h11-12,15H,4-10,13-14H2,1-3H3,(H,24,25,29)

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Potential Energy
Epot(MMFF94)=71.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.598 g/mol  logS: -4.71977  SlogP: 3.51687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527887  Sterimol/B1: 2.52785  Sterimol/B2: 4.33623  Sterimol/B3: 5.52247
  Sterimol/B4: 8.60988  Sterimol/L: 18.487 
 
 Surface and Volume Properties
  Accessible surface: 712.64  Positive charged surface: 507.902  Negative charged surface: 204.738  Volume: 437.875
  Hydrophobic surface: 541.5  Hydrophilic surface: 171.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.