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PUBCHEM-ZINC00982808

 MMsINC code: MMs02748889
Type: Neutral
Formula: C20H24ClN3O4S
SMILES:   Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(=O)NC(CC)C)ccc1
InChI:   InChI=1/C20H24ClN3O4S/c1-4-14(2)22-20(26)17-10-5-6-11-18(17)23-19(25)13-24(29(3,27)28)16-9-7-8-15(21)12-16/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.948 g/mol  logS: -5.03148  SlogP: 3.273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126801  Sterimol/B1: 3.45075  Sterimol/B2: 3.75185  Sterimol/B3: 6.17174
  Sterimol/B4: 7.4202  Sterimol/L: 18.0682 
 
 Surface and Volume Properties
  Accessible surface: 690.244  Positive charged surface: 366.485  Negative charged surface: 323.759  Volume: 390.5
  Hydrophobic surface: 541.919  Hydrophilic surface: 148.325
 
 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.