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ASINEX-ZINC00626302

 MMsINC code: MMs00142639
Type: Ionized
Formula: C22H25BrClN2O3S+
SMILES:   Brc1cc2n(C)c(CSc3ccc(Cl)cc3)c(c2c(C[NH+](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/p+1

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Potential Energy
Epot(MMFF94)=46.0352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.876 g/mol  logS: -6.52974  SlogP: 5.3053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481472  Sterimol/B1: 2.5663  Sterimol/B2: 2.57653  Sterimol/B3: 4.44035
  Sterimol/B4: 10.8541  Sterimol/L: 18.0704 
 
 Surface and Volume Properties
  Accessible surface: 711.745  Positive charged surface: 413.828  Negative charged surface: 294.717  Volume: 436.75
  Hydrophobic surface: 586.344  Hydrophilic surface: 125.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00142638
ASINEX-ZINC00626302