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NCID-ZINC04706509

 MMsINC code: MMs02395066
Type: Neutral
Formula: C22H28N2O2S2
SMILES:   SC(CCC(S)CC\N=C\c1ccccc1O)CC\N=C/c1ccccc1O
InChI:   InChI=1/C22H28N2O2S2/c25-21-7-3-1-5-17(21)15-23-13-11-19(27)9-10-20(28)12-14-24-16-18-6-2-4-8-22(18)26/h1-8,15-16,19-20,25-28H,9-14H2/b23-15-,24-16+/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.61 g/mol  logS: -5.44108  SlogP: 4.793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0504136  Sterimol/B1: 3.59614  Sterimol/B2: 4.1345  Sterimol/B3: 4.71538
  Sterimol/B4: 6.53491  Sterimol/L: 21.5964 
 
 Surface and Volume Properties
  Accessible surface: 751.219  Positive charged surface: 484.255  Negative charged surface: 266.964  Volume: 408.375
  Hydrophobic surface: 544.378  Hydrophilic surface: 206.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.