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ANALYTICONDISCOVERY-ZINC08296668

 MMsINC code: MMs00039505
Type: Neutral
Formula: C21H20ClN3O3S
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)CSC)C2=O)cc1
InChI:   InChI=1/C21H20ClN3O3S/c1-29-11-18(26)23-17-8-9-25-19(17)20(27)24-16-7-4-13(10-15(16)21(25)28)12-2-5-14(22)6-3-12/h2-7,10,17,19H,8-9,11H2,1H3,(H,23,26)(H,24,27)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.928 g/mol  logS: -6.45168  SlogP: 3.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927504  Sterimol/B1: 2.25444  Sterimol/B2: 3.39549  Sterimol/B3: 5.36821
  Sterimol/B4: 8.12154  Sterimol/L: 20.7685 
 
 Surface and Volume Properties
  Accessible surface: 675.914  Positive charged surface: 347.599  Negative charged surface: 318.51  Volume: 380
  Hydrophobic surface: 507.209  Hydrophilic surface: 168.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.