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ANALYTICONDISCOVERY-ZINC04150086

 MMsINC code: MMs00029361
Type: Neutral
Formula: C23H24N4O5S2
SMILES:   s1cccc1S(=O)(=O)NC1=CC=C2N(CC3CC2CN(C3)C(=O)Nc2ccc(OC)cc2)C1
=O
InChI:   InChI=1/C23H24N4O5S2/c1-32-18-6-4-17(5-7-18)24-23(29)26-12-15-11-16(14-26)20-9-8-19(22(28)27(20)13-15)25-34(30,31)21-3-2-10-33-21/h2-10,15-16,25H,11-14H2,1H3,(H,24,29)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=127.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.6 g/mol  logS: -4.66033  SlogP: 2.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149347  Sterimol/B1: 3.18681  Sterimol/B2: 3.72247  Sterimol/B3: 5.18154
  Sterimol/B4: 9.50252  Sterimol/L: 18.1316 
 
 Surface and Volume Properties
  Accessible surface: 716.696  Positive charged surface: 437.521  Negative charged surface: 279.175  Volume: 429.25
  Hydrophobic surface: 566.412  Hydrophilic surface: 150.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.