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IFLAB-ZINC02688586

 MMsINC code: MMs01993611
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)NCc1ccc(OC)cc1)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O4S2/c1-27-16-7-5-13(6-8-16)10-21-19(24)14-3-2-4-15(9-14)22-20-23-17-11-29(25,26)12-18(17)28-20/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -5.10284  SlogP: 2.5719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354023  Sterimol/B1: 3.70663  Sterimol/B2: 3.71499  Sterimol/B3: 4.67683
  Sterimol/B4: 5.4275  Sterimol/L: 21.5446 
 
 Surface and Volume Properties
  Accessible surface: 693.288  Positive charged surface: 417.94  Negative charged surface: 275.347  Volume: 377.75
  Hydrophobic surface: 498.651  Hydrophilic surface: 194.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.