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ASINEX-ZINC00917293

 MMsINC code: MMs00219188
Type: Neutral
Formula: C23H26ClN5O2S
SMILES:   Clc1cc(NCc2nnc(SC(C(=O)Nc3ccc(cc3)C(=O)C)C)n2CC)ccc1C
InChI:   InChI=1/C23H26ClN5O2S/c1-5-29-21(13-25-19-9-6-14(2)20(24)12-19)27-28-23(29)32-16(4)22(31)26-18-10-7-17(8-11-18)15(3)30/h6-12,16,25H,5,13H2,1-4H3,(H,26,31)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=106.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.013 g/mol  logS: -6.75459  SlogP: 5.72662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361891  Sterimol/B1: 2.10972  Sterimol/B2: 3.13932  Sterimol/B3: 4.96106
  Sterimol/B4: 6.92882  Sterimol/L: 24.9205 
 
 Surface and Volume Properties
  Accessible surface: 783.332  Positive charged surface: 426.3  Negative charged surface: 357.031  Volume: 440
  Hydrophobic surface: 589.923  Hydrophilic surface: 193.409
 
 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.