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PUBCHEM-ZINC06190567

 MMsINC code: MMs03590797
Type: Neutral
Formula: C26H24ClN6S2+
SMILES:   Clc1c2c(sc1C1=NN(CN3CC[N+](CC3)=C3NC=CC=C3)C(=S)N1c1ccccc1)c
ccc2
InChI:   InChI=1/C26H23ClN6S2/c27-23-20-10-4-5-11-21(20)35-24(23)25-29-32(26(34)33(25)19-8-2-1-3-9-19)18-30-14-16-31(17-15-30)22-12-6-7-13-28-22/h1-13H,14-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.105 g/mol  logS: -8.16597  SlogP: 4.6806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774147  Sterimol/B1: 2.21281  Sterimol/B2: 3.64759  Sterimol/B3: 5.13398
  Sterimol/B4: 10.7826  Sterimol/L: 20.5915 
 
 Surface and Volume Properties
  Accessible surface: 777.814  Positive charged surface: 470.113  Negative charged surface: 301.557  Volume: 469.5
  Hydrophobic surface: 671.956  Hydrophilic surface: 105.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.