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ASINEX-ZINC00825825

 MMsINC code: MMs00182909
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1cc(OC)ccc1OC
InChI:   InChI=1/C21H22N2O4S/c1-13-18(20(24)27-12-14-7-5-4-6-8-14)19(23-21(28)22-13)16-11-15(25-2)9-10-17(16)26-3/h4-11,19H,12H2,1-3H3,(H2,22,23,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.60286  SlogP: 3.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.400754  Sterimol/B1: 2.29643  Sterimol/B2: 3.79349  Sterimol/B3: 6.96541
  Sterimol/B4: 10.2587  Sterimol/L: 15.5397 
 
 Surface and Volume Properties
  Accessible surface: 635.064  Positive charged surface: 391.089  Negative charged surface: 243.975  Volume: 372.625
  Hydrophobic surface: 479.241  Hydrophilic surface: 155.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.