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NCID-ZINC01623379

 MMsINC code: MMs02270715
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(Cc1ccccc1)CC(NC(=O)CNC(=O)c1ccccc1)C(OC)=O
InChI:   InChI=1/C20H22N2O4S/c1-26-20(25)17(14-27-13-15-8-4-2-5-9-15)22-18(23)12-21-19(24)16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,21,24)(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.87153  SlogP: 2.274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615688  Sterimol/B1: 2.16595  Sterimol/B2: 3.87957  Sterimol/B3: 4.02438
  Sterimol/B4: 12.2188  Sterimol/L: 18.6381 
 
 Surface and Volume Properties
  Accessible surface: 709.01  Positive charged surface: 443.109  Negative charged surface: 265.902  Volume: 367
  Hydrophobic surface: 563.314  Hydrophilic surface: 145.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.