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ANALYTICONDISCOVERY-ZINC05396991

 MMsINC code: MMs00035921
Type: Neutral
Formula: C23H23N3O4S
SMILES:   S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=C(c2cccnc2)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H23N3O4S/c1-30-19-4-6-20(7-5-19)31(28,29)25-13-16-11-18(15-25)22-9-8-21(23(27)26(22)14-16)17-3-2-10-24-12-17/h2-10,12,16,18H,11,13-15H2,1H3/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=100.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.52 g/mol  logS: -3.49304  SlogP: 2.5403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104011  Sterimol/B1: 3.51273  Sterimol/B2: 3.8248  Sterimol/B3: 4.70799
  Sterimol/B4: 7.35552  Sterimol/L: 19.742 
 
 Surface and Volume Properties
  Accessible surface: 662.638  Positive charged surface: 460.928  Negative charged surface: 201.71  Volume: 394.125
  Hydrophobic surface: 579.652  Hydrophilic surface: 82.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.