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PUBCHEM-ZINC02169475

 MMsINC code: MMs02879682
Type: Neutral
Formula: C28H34N4O4S2
SMILES:   S(=O)(=O)(NCCCCNS(=O)(=O)c1c2c(ccc1)c(N(C)C)ccc2)c1c2c(ccc1)
c(N(C)C)ccc2
InChI:   InChI=1/C28H34N4O4S2/c1-31(2)25-15-7-13-23-21(25)11-9-17-27(23)37(33,34)29-19-5-6-20-30-38(35,36)28-18-10-12-22-24(28)14-8-16-26(22)32(3)4/h7-18,29-30H,5-6,19-20H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.736 g/mol  logS: -6.8693  SlogP: 4.162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776054  Sterimol/B1: 2.2416  Sterimol/B2: 3.71329  Sterimol/B3: 5.62536
  Sterimol/B4: 9.92795  Sterimol/L: 19.7487 
 
 Surface and Volume Properties
  Accessible surface: 862.009  Positive charged surface: 573.971  Negative charged surface: 274.347  Volume: 514.375
  Hydrophobic surface: 715.842  Hydrophilic surface: 146.167
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.