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PUBCHEM-ZINC03016908

 MMsINC code: MMs02980213
Type: Neutral
Formula: C24H24N4O7S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1cc([N+](=O)[O-]
)ccc1OC)C
InChI:   InChI=1/C24H24N4O7S/c1-35-22-13-12-18(28(31)32)14-21(22)27(36(2,33)34)16-23(29)26-20-11-7-6-10-19(20)24(30)25-15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3,(H,25,30)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.543 g/mol  logS: -6.04951  SlogP: 3.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13873  Sterimol/B1: 2.50763  Sterimol/B2: 4.35015  Sterimol/B3: 7.90237
  Sterimol/B4: 8.61736  Sterimol/L: 18.6725 
 
 Surface and Volume Properties
  Accessible surface: 781.02  Positive charged surface: 435.403  Negative charged surface: 345.616  Volume: 449.375
  Hydrophobic surface: 591.592  Hydrophilic surface: 189.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.