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PUBCHEM-ZINC01434701

 MMsINC code: MMs02805280
Type: Neutral
Formula: C22H30N2O4S2
SMILES:   S(=O)(=O)(NC1CCCCC1)c1c2c(ccc1)c(S(=O)(=O)NC1CCCCC1)ccc2
InChI:   InChI=1/C22H30N2O4S2/c25-29(26,23-17-9-3-1-4-10-17)21-15-7-14-20-19(21)13-8-16-22(20)30(27,28)24-18-11-5-2-6-12-18/h7-8,13-18,23-24H,1-6,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.624 g/mol  logS: -5.881  SlogP: 4.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16089  Sterimol/B1: 2.55813  Sterimol/B2: 2.84727  Sterimol/B3: 7.5034
  Sterimol/B4: 7.96933  Sterimol/L: 14.8696 
 
 Surface and Volume Properties
  Accessible surface: 650.155  Positive charged surface: 406.101  Negative charged surface: 239.14  Volume: 410.375
  Hydrophobic surface: 514.88  Hydrophilic surface: 135.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.