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CHEMDIV-ZINC02944274

 MMsINC code: MMs00896199
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(CCC(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C)C(O)=O)C
InChI:   InChI=1/C20H22N2O4S/c1-13-7-9-14(10-8-13)18(23)21-16-6-4-3-5-15(16)19(24)22-17(20(25)26)11-12-27-2/h3-10,17H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.16441  SlogP: 3.18342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116845  Sterimol/B1: 2.18943  Sterimol/B2: 4.12052  Sterimol/B3: 5.86926
  Sterimol/B4: 9.68738  Sterimol/L: 18.0697 
 
 Surface and Volume Properties
  Accessible surface: 674.717  Positive charged surface: 383.777  Negative charged surface: 290.94  Volume: 362.75
  Hydrophobic surface: 501.896  Hydrophilic surface: 172.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00896200
CHEMDIV-ZINC02944274