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NCID-ZINC01593774

 MMsINC code: MMs02248180
Type: Neutral
Formula: C29H34N6O4S2
SMILES:   S(=O)(=O)(Nc1cc(N(C)C)ccc1Cc1ccc(N(C)C)cc1NS(=O)(=O)c1ccc(N)
cc1)c1ccc(N)cc1
InChI:   InChI=1/C29H34N6O4S2/c1-34(2)24-11-5-20(28(18-24)32-40(36,37)26-13-7-22(30)8-14-26)17-21-6-12-25(35(3)4)19-29(21)33-41(38,39)27-15-9-23(31)10-16-27/h5-16,18-19,32-33H,17,30-31H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.761 g/mol  logS: -5.80807  SlogP: 4.17537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.421331  Sterimol/B1: 5.42216  Sterimol/B2: 5.47203  Sterimol/B3: 5.7569
  Sterimol/B4: 7.46593  Sterimol/L: 15.5142 
 
 Surface and Volume Properties
  Accessible surface: 662.931  Positive charged surface: 432.804  Negative charged surface: 230.127  Volume: 538.5
  Hydrophobic surface: 444.839  Hydrophilic surface: 218.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.