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IBS-ZINC02271103

 MMsINC code: MMs01820147
Type: Neutral
Formula: C22H29N5O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc
1
InChI:   InChI=1/C22H29N5O4S/c1-4-9-17-19-20(26(3)25-17)22(28)24-21(23-19)16-14-15(10-11-18(16)31-5-2)32(29,30)27-12-7-6-8-13-27/h10-11,14H,4-9,12-13H2,1-3H3,(H,23,24,28)

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Potential Energy
Epot(MMFF94)=52.8154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.571 g/mol  logS: -4.518  SlogP: 3.12677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662879  Sterimol/B1: 2.53116  Sterimol/B2: 4.26618  Sterimol/B3: 5.75861
  Sterimol/B4: 8.66003  Sterimol/L: 17.9407 
 
 Surface and Volume Properties
  Accessible surface: 702.764  Positive charged surface: 499.982  Negative charged surface: 202.783  Volume: 425.125
  Hydrophobic surface: 526.282  Hydrophilic surface: 176.482
 
 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.