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IFLAB-ZINC02709505

 MMsINC code: MMs01997949
Type: Neutral
Formula: C24H29N5O5S2
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCCC)CC)
cc2)cc1
InChI:   InChI=1/C24H29N5O5S2/c1-4-6-17-29(5-2)36(33,34)22-11-7-19(8-12-22)23(30)27-20-9-13-21(14-10-20)35(31,32)28-24-25-16-15-18(3)26-24/h7-16H,4-6,17H2,1-3H3,(H,27,30)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.658 g/mol  logS: -6.11967  SlogP: 3.64882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580723  Sterimol/B1: 2.56575  Sterimol/B2: 3.21926  Sterimol/B3: 6.47006
  Sterimol/B4: 8.6142  Sterimol/L: 22.2144 
 
 Surface and Volume Properties
  Accessible surface: 817.912  Positive charged surface: 487.895  Negative charged surface: 330.017  Volume: 473.875
  Hydrophobic surface: 574.451  Hydrophilic surface: 243.461
 
 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.