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ANALYTICONDISCOVERY-ZINC08263800

 MMsINC code: MMs00039051
Type: Neutral
Formula: C23H24N4O5S2
SMILES:   s1cccc1S(=O)(=O)NC=1C=CC(=O)N2C=1C1CC(CN(C1)C(=O)Nc1ccc(OC)c
c1)C2
InChI:   InChI=1/C23H24N4O5S2/c1-32-18-6-4-17(5-7-18)24-23(29)26-12-15-11-16(14-26)22-19(8-9-20(28)27(22)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)=120.735 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: 0.208176  Sterimol/B1: 3.27307  Sterimol/B2: 4.47048  Sterimol/B3: 5.01132
  Sterimol/B4: 8.18181  Sterimol/L: 15.7231 
 
 Surface and Volume Properties
  Accessible surface: 643.831  Positive charged surface: 393.887  Negative charged surface: 249.944  Volume: 424.125
  Hydrophobic surface: 502.17  Hydrophilic surface: 141.661
 
 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.