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OTAVA-ZINC00944054

 MMsINC code: MMs02557005
Type: Neutral
Formula: C27H28N2O7S2
SMILES:   S(=O)(=O)(Nc1cc2c(n(S(=O)(=O)c3ccc(OCC)cc3)c(C)c2C(=O)C)cc1)
c1ccc(OCC)cc1
InChI:   InChI=1/C27H28N2O7S2/c1-5-35-21-8-12-23(13-9-21)37(31,32)28-20-7-16-26-25(17-20)27(19(4)30)18(3)29(26)38(33,34)24-14-10-22(11-15-24)36-6-2/h7-17,28H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.66 g/mol  logS: -6.65842  SlogP: 4.98752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130681  Sterimol/B1: 2.44622  Sterimol/B2: 4.15734  Sterimol/B3: 7.98709
  Sterimol/B4: 8.5877  Sterimol/L: 21.8491 
 
 Surface and Volume Properties
  Accessible surface: 830.123  Positive charged surface: 461.192  Negative charged surface: 363.829  Volume: 489.25
  Hydrophobic surface: 601.291  Hydrophilic surface: 228.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.