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PUBCHEM-ZINC02060776

 MMsINC code: MMs02867727
Type: Neutral
Formula: C27H26N4O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)/C(/NC(=O)c2ccc(cc2)C(C)(C)C)=C
/c2occc2)cc1
InChI:   InChI=1/C27H26N4O5S2/c1-27(2,3)19-8-6-18(7-9-19)24(32)30-23(17-21-5-4-15-36-21)25(33)29-20-10-12-22(13-11-20)38(34,35)31-26-28-14-16-37-26/h4-17H,1-3H3,(H,28,31)(H,29,33)(H,30,32)/b23-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.66 g/mol  logS: -8.77107  SlogP: 5.244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750388  Sterimol/B1: 3.40913  Sterimol/B2: 4.98247  Sterimol/B3: 6.80315
  Sterimol/B4: 9.81308  Sterimol/L: 19.7949 
 
 Surface and Volume Properties
  Accessible surface: 827.355  Positive charged surface: 454.963  Negative charged surface: 372.392  Volume: 487
  Hydrophobic surface: 602.516  Hydrophilic surface: 224.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.