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IBS-ZINC02291170

 MMsINC code: MMs01825050
Type: Neutral
Formula: C24H27N5O4S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c(
OCC)cc1
InChI:   InChI=1/C24H27N5O4S/c1-6-33-18-13-12-16(34(31,32)28-15-10-8-7-9-11-15)14-17(18)22-25-19-20(23(30)26-22)29(5)27-21(19)24(2,3)4/h7-14,28H,6H2,1-5H3,(H,25,26,30)

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Potential Energy
Epot(MMFF94)=81.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.577 g/mol  logS: -5.40045  SlogP: 4.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904903  Sterimol/B1: 2.56696  Sterimol/B2: 3.75032  Sterimol/B3: 5.28774
  Sterimol/B4: 9.9393  Sterimol/L: 17.7456 
 
 Surface and Volume Properties
  Accessible surface: 716.031  Positive charged surface: 455.873  Negative charged surface: 260.158  Volume: 440.375
  Hydrophobic surface: 491.688  Hydrophilic surface: 224.343
 
 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.