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PHARMEK-ZINC01897514

 MMsINC code: MMs02624052
Type: Neutral
Formula: C29H30N4O4S2
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCCCC)c1NS(=O)(=O)c1ccc(cc1)C)cccc3)
c1ccc(cc1)C
InChI:   InChI=1/C29H30N4O4S2/c1-4-5-8-19-33-28-26(30-24-9-6-7-10-25(24)31-28)27(38(34,35)22-15-11-20(2)12-16-22)29(33)32-39(36,37)23-17-13-21(3)14-18-23/h6-7,9-18,32H,4-5,8,19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.715 g/mol  logS: -8.99132  SlogP: 6.29154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175771  Sterimol/B1: 4.06943  Sterimol/B2: 6.25247  Sterimol/B3: 6.49319
  Sterimol/B4: 7.43904  Sterimol/L: 18.1486 
 
 Surface and Volume Properties
  Accessible surface: 812.31  Positive charged surface: 471.651  Negative charged surface: 340.658  Volume: 510.25
  Hydrophobic surface: 656.47  Hydrophilic surface: 155.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.