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PUBCHEM-ZINC01088121

 MMsINC code: MMs02767253
Type: Neutral
Formula: C23H26N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)COc2ccc(cc2)CCC)cc1
InChI:   InChI=1/C23H26N4O6S/c1-4-5-16-6-10-18(11-7-16)33-15-21(28)24-17-8-12-19(13-9-17)34(29,30)27-20-14-22(31-2)26-23(25-20)32-3/h6-14H,4-5,15H2,1-3H3,(H,24,28)(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.549 g/mol  logS: -6.82577  SlogP: 3.26457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293773  Sterimol/B1: 3.68604  Sterimol/B2: 3.82971  Sterimol/B3: 4.67484
  Sterimol/B4: 7.60447  Sterimol/L: 24.1172 
 
 Surface and Volume Properties
  Accessible surface: 802.06  Positive charged surface: 534.662  Negative charged surface: 267.398  Volume: 439.75
  Hydrophobic surface: 597.477  Hydrophilic surface: 204.583
 
 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.