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IBS-ZINC02274417

 MMsINC code: MMs01821268
Type: Neutral
Formula: C24H25N5O7S
SMILES:   S(=O)(=O)(Nc1cc(C(O)=O)c(O)cc1)c1cc(C=2NC(=O)c3n(nc(c3N=2)CC
C)C)c(OCC)cc1
InChI:   InChI=1/C24H25N5O7S/c1-4-6-17-20-21(29(3)27-17)23(31)26-22(25-20)16-12-14(8-10-19(16)36-5-2)37(34,35)28-13-7-9-18(30)15(11-13)24(32)33/h7-12,28,30H,4-6H2,1-3H3,(H,32,33)(H,25,26,31)

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Potential Energy
Epot(MMFF94)=81.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.558 g/mol  logS: -5.11958  SlogP: 3.15677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145937  Sterimol/B1: 2.69397  Sterimol/B2: 5.20501  Sterimol/B3: 5.72478
  Sterimol/B4: 9.51256  Sterimol/L: 17.0327 
 
 Surface and Volume Properties
  Accessible surface: 758.309  Positive charged surface: 492.53  Negative charged surface: 265.78  Volume: 457.5
  Hydrophobic surface: 420.704  Hydrophilic surface: 337.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01821269
IBS-ZINC02274417