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ANALYTICONDISCOVERY-ZINC04222822

 MMsINC code: MMs00031323
Type: Neutral
Formula: C21H23N3O7S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccccc3)C2OC1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H23N3O7S/c1-13(25)22-15-7-9-16(10-8-15)32(27,28)24-17-11-29-20-18(12-30-19(17)20)31-21(26)23-14-5-3-2-4-6-14/h2-10,17-20,24H,11-12H2,1H3,(H,22,25)(H,23,26)/t17-,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=100.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.495 g/mol  logS: -4.08852  SlogP: 1.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457558  Sterimol/B1: 2.28013  Sterimol/B2: 3.73094  Sterimol/B3: 3.95213
  Sterimol/B4: 9.43879  Sterimol/L: 21.3892 
 
 Surface and Volume Properties
  Accessible surface: 738.403  Positive charged surface: 456.629  Negative charged surface: 281.775  Volume: 399.125
  Hydrophobic surface: 533.841  Hydrophilic surface: 204.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.