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ASINEX-ZINC00917346

 MMsINC code: MMs00219227
Type: Neutral
Formula: C21H24ClN5OS
SMILES:   Clc1cc(NCc2nnc(SC(C(=O)Nc3ccc(cc3)C)C)n2CC)ccc1
InChI:   InChI=1/C21H24ClN5OS/c1-4-27-19(13-23-18-7-5-6-16(22)12-18)25-26-21(27)29-15(3)20(28)24-17-10-8-14(2)9-11-17/h5-12,15,23H,4,13H2,1-3H3,(H,24,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.976 g/mol  logS: -6.75577  SlogP: 5.52402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407986  Sterimol/B1: 1.969  Sterimol/B2: 2.45441  Sterimol/B3: 5.71022
  Sterimol/B4: 7.60289  Sterimol/L: 23.3915 
 
 Surface and Volume Properties
  Accessible surface: 734.382  Positive charged surface: 401.608  Negative charged surface: 332.774  Volume: 405.25
  Hydrophobic surface: 579.143  Hydrophilic surface: 155.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.