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IFLAB-ZINC02709520

 MMsINC code: MMs01997951
Type: Neutral
Formula: C27H27N5O5S2
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc
3)CC)cc2)cc1
InChI:   InChI=1/C27H27N5O5S2/c1-3-32(19-21-7-5-4-6-8-21)39(36,37)25-13-9-22(10-14-25)26(33)30-23-11-15-24(16-12-23)38(34,35)31-27-28-18-17-20(2)29-27/h4-18H,3,19H2,1-2H3,(H,30,33)(H,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.675 g/mol  logS: -6.84337  SlogP: 4.31532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383966  Sterimol/B1: 2.82886  Sterimol/B2: 2.99033  Sterimol/B3: 6.20835
  Sterimol/B4: 7.47201  Sterimol/L: 25.449 
 
 Surface and Volume Properties
  Accessible surface: 842.764  Positive charged surface: 467.37  Negative charged surface: 375.394  Volume: 499.625
  Hydrophobic surface: 623.732  Hydrophilic surface: 219.032
 
 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.