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AURORAFEINCHEMIE-ZINC02660572

 MMsINC code: MMs00455412
Type: Neutral
Formula: C20H19ClN4O2S
SMILES:   Clc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1scc(n1)-c1ncccc1
InChI:   InChI=1/C20H19ClN4O2S/c1-12(2)17(24-18(26)13-7-3-4-8-14(13)21)19(27)25-20-23-16(11-28-20)15-9-5-6-10-22-15/h3-12,17H,1-2H3,(H,24,26)(H,23,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.917 g/mol  logS: -5.56969  SlogP: 4.2516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555846  Sterimol/B1: 2.30327  Sterimol/B2: 3.99387  Sterimol/B3: 4.90346
  Sterimol/B4: 7.73457  Sterimol/L: 20.4746 
 
 Surface and Volume Properties
  Accessible surface: 671.231  Positive charged surface: 365.874  Negative charged surface: 305.357  Volume: 371.75
  Hydrophobic surface: 551.708  Hydrophilic surface: 119.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.