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NCID-ZINC01627077

MMsINC code: MMs02273392

Type: Neutral
Formula: C23H21N2S2+
SMILES:   s1c2c([n+](CC=C)c1\C=C\C=C/1\Sc3c(N\1CC=C)cccc3)cccc2
InChI:   InChI=1/C23H21N2S2/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23/h3-15H,1-2,16-17H2/q+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=155.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.567 g/mol  logS: -6.16688  SlogP: 6.2941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296565  Sterimol/B1: 2.097  Sterimol/B2: 2.46103  Sterimol/B3: 4.27323
  Sterimol/B4: 9.0073  Sterimol/L: 18.67 
 
 Surface and Volume Properties
  Accessible surface: 645.808  Positive charged surface: 348.704  Negative charged surface: 297.104  Volume: 383.375
  Hydrophobic surface: 491.132  Hydrophilic surface: 154.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: 1

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Ions/Tautomers related molecules: no related molecules available.