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ASINEX-ZINC01360108

 MMsINC code: MMs00246002
Type: Neutral
Formula: C22H24ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C22H24ClN3O3S/c1-15(2)16-5-7-17(8-6-16)21-24-22(29-25-21)18-4-3-13-26(14-18)30(27,28)20-11-9-19(23)10-12-20/h5-12,15,18H,3-4,13-14H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=75.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.971 g/mol  logS: -7.59225  SlogP: 5.0817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553616  Sterimol/B1: 3.71177  Sterimol/B2: 4.79762  Sterimol/B3: 5.74026
  Sterimol/B4: 6.34038  Sterimol/L: 18.1623 
 
 Surface and Volume Properties
  Accessible surface: 707.628  Positive charged surface: 380.796  Negative charged surface: 326.832  Volume: 402.375
  Hydrophobic surface: 563.264  Hydrophilic surface: 144.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.