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ASINEX-ZINC01121055

 MMsINC code: MMs00229150
Type: Neutral
Formula: C16H16ClN5OS2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)Nc2sc(cn2)C)n1CC
InChI:   InChI=1/C16H16ClN5OS2/c1-3-22-14(11-4-6-12(17)7-5-11)20-21-16(22)24-9-13(23)19-15-18-8-10(2)25-15/h4-8H,3,9H2,1-2H3,(H,18,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.923 g/mol  logS: -7.02888  SlogP: 4.38052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00928951  Sterimol/B1: 2.16635  Sterimol/B2: 2.50645  Sterimol/B3: 3.41863
  Sterimol/B4: 6.8301  Sterimol/L: 22.4763 
 
 Surface and Volume Properties
  Accessible surface: 636.312  Positive charged surface: 336.302  Negative charged surface: 300.009  Volume: 339.125
  Hydrophobic surface: 484.225  Hydrophilic surface: 152.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.