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PUBCHEM-ZINC06183485

 MMsINC code: MMs03585405
Type: Neutral
Formula: C28H30N4S+2
SMILES:   S\1c2c(N(Cc3ccccc3)/C/1=C\c1cc([n+](CCC[n+]3cc[nH]c3)c(c1)C)
C)cccc2
InChI:   InChI=1/C28H29N4S/c1-22-17-25(18-23(2)31(22)15-8-14-30-16-13-29-21-30)19-28-32(20-24-9-4-3-5-10-24)26-11-6-7-12-27(26)33-28/h3-7,9-13,16-19,21H,8,14-15,20H2,1-2H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=776.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.642 g/mol  logS: -5.75816  SlogP: 6.20694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131966  Sterimol/B1: 3.70733  Sterimol/B2: 4.88835  Sterimol/B3: 6.12958
  Sterimol/B4: 6.40136  Sterimol/L: 18.3006 
 
 Surface and Volume Properties
  Accessible surface: 706.501  Positive charged surface: 494.464  Negative charged surface: 212.037  Volume: 444.25
  Hydrophobic surface: 534.187  Hydrophilic surface: 172.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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.