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PUBCHEM-ZINC06136409

 MMsINC code: MMs03556810
Type: Ionized
Formula: C33H34N3O2S+
SMILES:   S(CC[NH+]1CCCCC1)c1nc(cc(-c2cc(OC)c(OCc3ccccc3)cc2)c1C#N)-c1
ccccc1
InChI:   InChI=1/C33H33N3O2S/c1-37-32-21-27(15-16-31(32)38-24-25-11-5-2-6-12-25)28-22-30(26-13-7-3-8-14-26)35-33(29(28)23-34)39-20-19-36-17-9-4-10-18-36/h2-3,5-8,11-16,21-22H,4,9-10,17-20,24H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.72 g/mol  logS: -9.1282  SlogP: 6.30218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495011  Sterimol/B1: 2.26854  Sterimol/B2: 6.51334  Sterimol/B3: 6.57129
  Sterimol/B4: 7.23882  Sterimol/L: 25.6641 
 
 Surface and Volume Properties
  Accessible surface: 934.654  Positive charged surface: 623.459  Negative charged surface: 306.383  Volume: 544.375
  Hydrophobic surface: 803.091  Hydrophilic surface: 131.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03556809
PUBCHEM-ZINC06136409