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ASINEX-ZINC00917276

 MMsINC code: MMs00219179
Type: Neutral
Formula: C20H22ClN5OS
SMILES:   Clc1cc(NCc2nnc(SC(C(=O)Nc3ccccc3)C)n2C)ccc1C
InChI:   InChI=1/C20H22ClN5OS/c1-13-9-10-16(11-17(13)21)22-12-18-24-25-20(26(18)3)28-14(2)19(27)23-15-7-5-4-6-8-15/h4-11,14,22H,12H2,1-3H3,(H,23,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.949 g/mol  logS: -6.11511  SlogP: 5.13392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334662  Sterimol/B1: 2.84531  Sterimol/B2: 3.50385  Sterimol/B3: 4.65056
  Sterimol/B4: 4.80543  Sterimol/L: 23.2584 
 
 Surface and Volume Properties
  Accessible surface: 709.575  Positive charged surface: 397.249  Negative charged surface: 312.326  Volume: 385.375
  Hydrophobic surface: 569.825  Hydrophilic surface: 139.75
 
 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.