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ENAMINE-ZINC03208971

 MMsINC code: MMs01306963
Type: Neutral
Formula: C23H32N4O6S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCC(CNC(=O)c1cc(S(=O)(=O)N(C)
C)ccc1)(C)C
InChI:   InChI=1/C23H32N4O6S2/c1-23(2,15-24-21(28)17-9-7-11-19(13-17)34(30,31)26(3)4)16-25-22(29)18-10-8-12-20(14-18)35(32,33)27(5)6/h7-14H,15-16H2,1-6H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.663 g/mol  logS: -3.90391  SlogP: 1.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253419  Sterimol/B1: 2.42062  Sterimol/B2: 4.11072  Sterimol/B3: 4.78932
  Sterimol/B4: 4.89873  Sterimol/L: 25.4754 
 
 Surface and Volume Properties
  Accessible surface: 822.933  Positive charged surface: 520.66  Negative charged surface: 302.272  Volume: 475.375
  Hydrophobic surface: 603.763  Hydrophilic surface: 219.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.