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IBS-ZINC06660921

 MMsINC code: MMs01961338
Type: Neutral
Formula: C19H20N2O6S
SMILES:   S1\C(=C/c2cc(OC)ccc2)\C(=O)N(CC(=O)N2CCCCC2C(O)=O)C1=O
InChI:   InChI=1/C19H20N2O6S/c1-27-13-6-4-5-12(9-13)10-15-17(23)21(19(26)28-15)11-16(22)20-8-3-2-7-14(20)18(24)25/h4-6,9-10,14H,2-3,7-8,11H2,1H3,(H,24,25)/b15-10-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -3.85162  SlogP: 2.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567941  Sterimol/B1: 3.09152  Sterimol/B2: 4.19135  Sterimol/B3: 4.23349
  Sterimol/B4: 6.57663  Sterimol/L: 18.0412 
 
 Surface and Volume Properties
  Accessible surface: 637.005  Positive charged surface: 396.955  Negative charged surface: 240.051  Volume: 352.875
  Hydrophobic surface: 425.776  Hydrophilic surface: 211.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01961339
IBS-ZINC06660921