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ASINEX-ZINC00623713

 MMsINC code: MMs00142051
Type: Neutral
Formula: C24H24Cl2N2O4S
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CN(S(=O)(=O)c1ccc(cc1)C)CCO
InChI:   InChI=1/C24H24Cl2N2O4S/c1-16-2-6-20(7-3-16)33(31,32)27(10-11-29)14-19(30)15-28-23-8-4-17(25)12-21(23)22-13-18(26)5-9-24(22)28/h2-9,12-13,19,29-30H,10-11,14-15H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=80.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.438 g/mol  logS: -6.66079  SlogP: 4.72022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516287  Sterimol/B1: 2.55571  Sterimol/B2: 5.57266  Sterimol/B3: 5.76631
  Sterimol/B4: 6.73401  Sterimol/L: 19.2562 
 
 Surface and Volume Properties
  Accessible surface: 747.732  Positive charged surface: 357.197  Negative charged surface: 379.183  Volume: 444.125
  Hydrophobic surface: 643.44  Hydrophilic surface: 104.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.