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SPECS-ZINC00632601

 MMsINC code: MMs03933109
Type: Neutral
Formula: C24H27N5O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OC
C)cc1
InChI:   InChI=1/C24H27N5O4S/c1-5-7-19-21-22(29(4)27-19)24(30)26-23(25-21)18-14-17(12-13-20(18)33-6-2)34(31,32)28-16-10-8-15(3)9-11-16/h8-14,28H,5-7H2,1-4H3,(H,25,26,30)

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Potential Energy
Epot(MMFF94)=66.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.577 g/mol  logS: -5.98605  SlogP: 4.06139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166073  Sterimol/B1: 2.92773  Sterimol/B2: 5.13258  Sterimol/B3: 6.38442
  Sterimol/B4: 7.6045  Sterimol/L: 15.8251 
 
 Surface and Volume Properties
  Accessible surface: 726.561  Positive charged surface: 479.874  Negative charged surface: 246.687  Volume: 441.25
  Hydrophobic surface: 529.163  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.