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ASINEX-ZINC04855265

 MMsINC code: MMs00384016
Type: Neutral
Formula: C19H18ClN5O2S
SMILES:   Clc1ccc(-n2c(nnc2SCC(=O)N2CCOCC2)-c2cccnc2)cc1
InChI:   InChI=1/C19H18ClN5O2S/c20-15-3-5-16(6-4-15)25-18(14-2-1-7-21-12-14)22-23-19(25)28-13-17(26)24-8-10-27-11-9-24/h1-7,12H,8-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.905 g/mol  logS: -5.84426  SlogP: 2.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03636  Sterimol/B1: 2.80253  Sterimol/B2: 4.03046  Sterimol/B3: 4.13642
  Sterimol/B4: 8.1789  Sterimol/L: 18.2888 
 
 Surface and Volume Properties
  Accessible surface: 652.525  Positive charged surface: 408.543  Negative charged surface: 243.982  Volume: 364
  Hydrophobic surface: 526.564  Hydrophilic surface: 125.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.