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CHEMDIV-ZINC03008502

 MMsINC code: MMs00901523
Type: Neutral
Formula: C24H21N3O4S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccccc3C)c2NC(=O)COc2cc3c(cc2)cccc3)C1
InChI:   InChI=1/C24H21N3O4S/c1-16-6-2-5-9-22(16)27-24(20-14-32(29,30)15-21(20)26-27)25-23(28)13-31-19-11-10-17-7-3-4-8-18(17)12-19/h2-12H,13-15H2,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -6.29526  SlogP: 4.31262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268468  Sterimol/B1: 2.57559  Sterimol/B2: 4.3606  Sterimol/B3: 5.58165
  Sterimol/B4: 8.58892  Sterimol/L: 19.1768 
 
 Surface and Volume Properties
  Accessible surface: 718.012  Positive charged surface: 387.544  Negative charged surface: 318.514  Volume: 403.125
  Hydrophobic surface: 595.154  Hydrophilic surface: 122.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.