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IBS-ZINC02275927

 MMsINC code: MMs01821833
Type: Neutral
Formula: C24H27N5O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)
cc1
InChI:   InChI=1/C24H27N5O4S/c1-5-9-19-21-22(29(4)27-19)24(30)26-23(25-21)17-14-16(12-13-20(17)33-6-2)34(31,32)28-18-11-8-7-10-15(18)3/h7-8,10-14,28H,5-6,9H2,1-4H3,(H,25,26,30)

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Potential Energy
Epot(MMFF94)=77.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.577 g/mol  logS: -5.6726  SlogP: 4.06139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120326  Sterimol/B1: 3.34991  Sterimol/B2: 3.457  Sterimol/B3: 5.97799
  Sterimol/B4: 9.18109  Sterimol/L: 15.9373 
 
 Surface and Volume Properties
  Accessible surface: 727.024  Positive charged surface: 466.635  Negative charged surface: 260.389  Volume: 440.875
  Hydrophobic surface: 528.271  Hydrophilic surface: 198.753
 
 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.