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IFLAB-ZINC02709303

 MMsINC code: MMs01997906
Type: Neutral
Formula: C22H25N5O5S2
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc
2)cc1
InChI:   InChI=1/C22H25N5O5S2/c1-4-27(5-2)34(31,32)20-10-6-17(7-11-20)21(28)25-18-8-12-19(13-9-18)33(29,30)26-22-23-15-14-16(3)24-22/h6-15H,4-5H2,1-3H3,(H,25,28)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.604 g/mol  logS: -5.40268  SlogP: 2.86862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450466  Sterimol/B1: 2.69816  Sterimol/B2: 3.12242  Sterimol/B3: 6.08053
  Sterimol/B4: 7.35578  Sterimol/L: 22.3139 
 
 Surface and Volume Properties
  Accessible surface: 761.467  Positive charged surface: 437.506  Negative charged surface: 323.961  Volume: 439.25
  Hydrophobic surface: 520.282  Hydrophilic surface: 241.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.