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CHEMBLOCK-ZINC02876715

 MMsINC code: MMs00534188
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(=O)Nc1cc2OCCOc2cc1)C
InChI:   InChI=1/C20H22N2O4S/c1-27-12-9-16(22-19(23)14-5-3-2-4-6-14)20(24)21-15-7-8-17-18(13-15)26-11-10-25-17/h2-8,13,16H,9-12H2,1H3,(H,21,24)(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.97069  SlogP: 2.948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326526  Sterimol/B1: 2.40421  Sterimol/B2: 2.83876  Sterimol/B3: 3.79291
  Sterimol/B4: 10.1242  Sterimol/L: 19.0184 
 
 Surface and Volume Properties
  Accessible surface: 669.793  Positive charged surface: 413.239  Negative charged surface: 256.554  Volume: 360.5
  Hydrophobic surface: 551.85  Hydrophilic surface: 117.943
 
 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.