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ASINEX-ZINC00873688

 MMsINC code: MMs00202867
Type: Neutral
Formula: C25H22ClN3O3S2
SMILES:   Clc1cc(NC(=O)C(Sc2ncc(n2S(=O)(=O)c2ccc(cc2)C)-c2ccccc2)C)ccc
1
InChI:   InChI=1/C25H22ClN3O3S2/c1-17-11-13-22(14-12-17)34(31,32)29-23(19-7-4-3-5-8-19)16-27-25(29)33-18(2)24(30)28-21-10-6-9-20(26)15-21/h3-16,18H,1-2H3,(H,28,30)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=152.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.054 g/mol  logS: -9.48023  SlogP: 5.86822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455268  Sterimol/B1: 2.23916  Sterimol/B2: 3.33149  Sterimol/B3: 5.18335
  Sterimol/B4: 11.5739  Sterimol/L: 20.6228 
 
 Surface and Volume Properties
  Accessible surface: 765.168  Positive charged surface: 378.396  Negative charged surface: 386.772  Volume: 448.875
  Hydrophobic surface: 637.284  Hydrophilic surface: 127.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.