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ASINEX-ZINC00877937

 MMsINC code: MMs00204592
Type: Neutral
Formula: C22H24ClN5O2S
SMILES:   Clc1ccccc1NCc1nnc(SC(C(=O)Nc2ccc(cc2)C(=O)C)C)n1CC
InChI:   InChI=1/C22H24ClN5O2S/c1-4-28-20(13-24-19-8-6-5-7-18(19)23)26-27-22(28)31-15(3)21(30)25-17-11-9-16(10-12-17)14(2)29/h5-12,15,24H,4,13H2,1-3H3,(H,25,30)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=104.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.986 g/mol  logS: -6.59412  SlogP: 5.4182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532399  Sterimol/B1: 2.16503  Sterimol/B2: 4.02573  Sterimol/B3: 5.18249
  Sterimol/B4: 8.12835  Sterimol/L: 23.8216 
 
 Surface and Volume Properties
  Accessible surface: 762.084  Positive charged surface: 407.922  Negative charged surface: 354.162  Volume: 420
  Hydrophobic surface: 571.519  Hydrophilic surface: 190.565
 
 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.