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CHEMBRIDGE-ZINC02954729

 MMsINC code: MMs00743373
Type: Neutral
Formula: C21H18N2O2S2
SMILES:   S1\C(=C/c2c3c(n(c2)CCOc2ccc(cc2)C)cccc3)\C(=O)NC1=S
InChI:   InChI=1/C21H18N2O2S2/c1-14-6-8-16(9-7-14)25-11-10-23-13-15(17-4-2-3-5-18(17)23)12-19-20(24)22-21(26)27-19/h2-9,12-13H,10-11H2,1H3,(H,22,24,26)/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -6.84649  SlogP: 4.78392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076681  Sterimol/B1: 2.47634  Sterimol/B2: 5.43205  Sterimol/B3: 6.79512
  Sterimol/B4: 7.73941  Sterimol/L: 17.6819 
 
 Surface and Volume Properties
  Accessible surface: 667.607  Positive charged surface: 327.202  Negative charged surface: 334.678  Volume: 362.875
  Hydrophobic surface: 463.318  Hydrophilic surface: 204.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.