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ENAMINE-ZINC03554541

 MMsINC code: MMs01505693
Type: Neutral
Formula: C22H23N3O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NNC(=O)Cc1c2c(oc1)cc(OC)cc2
InChI:   InChI=1/C22H23N3O6S/c1-30-17-6-9-19-16(14-31-20(19)13-17)12-21(26)23-24-22(27)15-4-7-18(8-5-15)32(28,29)25-10-2-3-11-25/h4-9,13-14H,2-3,10-12H2,1H3,(H,23,26)(H,24,27)

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Potential Energy
Epot(MMFF94)=95.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.507 g/mol  logS: -5.60652  SlogP: 2.22957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432114  Sterimol/B1: 2.32721  Sterimol/B2: 3.16644  Sterimol/B3: 4.9207
  Sterimol/B4: 8.98657  Sterimol/L: 19.7129 
 
 Surface and Volume Properties
  Accessible surface: 739.87  Positive charged surface: 456.422  Negative charged surface: 279.866  Volume: 404.25
  Hydrophobic surface: 563.553  Hydrophilic surface: 176.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.