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PUBCHEM-ZINC02871162

 MMsINC code: MMs02948645
Type: Neutral
Formula: C22H22ClN5O2S
SMILES:   Clc1ccccc1NC(=O)CSc1nnc(n1C)CN1CC(CC1=O)c1ccccc1
InChI:   InChI=1/C22H22ClN5O2S/c1-27-19(13-28-12-16(11-21(28)30)15-7-3-2-4-8-15)25-26-22(27)31-14-20(29)24-18-10-6-5-9-17(18)23/h2-10,16H,11-14H2,1H3,(H,24,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.97 g/mol  logS: -5.8379  SlogP: 4.341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312887  Sterimol/B1: 2.467  Sterimol/B2: 3.18251  Sterimol/B3: 4.52432
  Sterimol/B4: 8.8803  Sterimol/L: 22.7408 
 
 Surface and Volume Properties
  Accessible surface: 735.657  Positive charged surface: 418.686  Negative charged surface: 316.972  Volume: 413.375
  Hydrophobic surface: 592.711  Hydrophilic surface: 142.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.