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IBS-ZINC00632590

 MMsINC code: MMs01755971
Type: Neutral
Formula: C23H25N5O4S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)c
c1
InChI:   InChI=1/C23H25N5O4S/c1-4-9-18-20-21(28(3)26-18)23(29)25-22(24-20)17-14-16(12-13-19(17)32-5-2)33(30,31)27-15-10-7-6-8-11-15/h6-8,10-14,27H,4-5,9H2,1-3H3,(H,24,25,29)

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Potential Energy
Epot(MMFF94)=63.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.55 g/mol  logS: -5.51213  SlogP: 3.75297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134662  Sterimol/B1: 3.43786  Sterimol/B2: 4.75182  Sterimol/B3: 5.74625
  Sterimol/B4: 8.16832  Sterimol/L: 15.7322 
 
 Surface and Volume Properties
  Accessible surface: 697.876  Positive charged surface: 454.344  Negative charged surface: 243.532  Volume: 426.375
  Hydrophobic surface: 500.478  Hydrophilic surface: 197.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.