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ASINEX-ZINC00626302

 MMsINC code: MMs00142638
Type: Neutral
Formula: C22H24BrClN2O3S
SMILES:   Brc1cc2n(C)c(CSc3ccc(Cl)cc3)c(c2c(CN(C)C)c1O)C(OCC)=O
InChI:   InChI=1/C22H24BrClN2O3S/c1-5-29-22(28)20-18(12-30-14-8-6-13(24)7-9-14)26(4)17-10-16(23)21(27)15(19(17)20)11-25(2)3/h6-10,27H,5,11-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=92.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.868 g/mol  logS: -6.55413  SlogP: 6.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779524  Sterimol/B1: 2.51579  Sterimol/B2: 2.53948  Sterimol/B3: 5.16169
  Sterimol/B4: 11.2202  Sterimol/L: 17.9607 
 
 Surface and Volume Properties
  Accessible surface: 719.847  Positive charged surface: 393.511  Negative charged surface: 322.076  Volume: 433.125
  Hydrophobic surface: 608.87  Hydrophilic surface: 110.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00142639
ASINEX-ZINC00626302