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PUBCHEM-ZINC06054385

 MMsINC code: MMs03516057
Type: Neutral
Formula: C23H19N4OS2+
SMILES:   s1cc(c2c1N=C(SCc1[nH]c3[n+](c1)cccc3)N(CC=C)C2=O)-c1ccccc1
InChI:   InChI=1/C23H18N4OS2/c1-2-11-27-22(28)20-18(16-8-4-3-5-9-16)15-29-21(20)25-23(27)30-14-17-13-26-12-7-6-10-19(26)24-17/h2-10,12-13,15H,1,11,14H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.564 g/mol  logS: -8.13976  SlogP: 5.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380126  Sterimol/B1: 2.20776  Sterimol/B2: 3.47825  Sterimol/B3: 3.97586
  Sterimol/B4: 9.22535  Sterimol/L: 20.9172 
 
 Surface and Volume Properties
  Accessible surface: 701.504  Positive charged surface: 420.519  Negative charged surface: 280.985  Volume: 398.125
  Hydrophobic surface: 535.706  Hydrophilic surface: 165.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.