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CHEMBLOCK-ZINC04416363

 MMsINC code: MMs00551097
Type: Neutral
Formula: C19H20ClN3O3S
SMILES:   Clc1ccc(cc1)\C=N\NC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)CCC1
InChI:   InChI=1/C19H20ClN3O3S/c1-14-4-10-17(11-5-14)27(25,26)23-12-2-3-18(23)19(24)22-21-13-15-6-8-16(20)9-7-15/h4-11,13,18H,2-3,12H2,1H3,(H,22,24)/b21-13+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.906 g/mol  logS: -5.23874  SlogP: 2.95182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072635  Sterimol/B1: 2.28536  Sterimol/B2: 2.89516  Sterimol/B3: 5.55469
  Sterimol/B4: 8.23802  Sterimol/L: 20.526 
 
 Surface and Volume Properties
  Accessible surface: 668.239  Positive charged surface: 360.018  Negative charged surface: 308.221  Volume: 360.875
  Hydrophobic surface: 559.266  Hydrophilic surface: 108.973
 
 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.