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ASINEX-ZINC00917076

 MMsINC code: MMs00219033
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1ccc(NC(=O)c2sc3nc4c(cc(OCC)cc4)cc3c2N)cc1
InChI:   InChI=1/C20H16ClN3O2S/c1-2-26-14-7-8-16-11(9-14)10-15-17(22)18(27-20(15)24-16)19(25)23-13-5-3-12(21)4-6-13/h3-10H,2,22H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -7.19402  SlogP: 5.3361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00734123  Sterimol/B1: 2.53865  Sterimol/B2: 2.81958  Sterimol/B3: 3.46411
  Sterimol/B4: 5.14888  Sterimol/L: 23.2141 
 
 Surface and Volume Properties
  Accessible surface: 649.541  Positive charged surface: 329.181  Negative charged surface: 307.872  Volume: 351.625
  Hydrophobic surface: 510.841  Hydrophilic surface: 138.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.