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PUBCHEM-ZINC01467695

 MMsINC code: MMs02810186
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C21H25ClN2O3S/c1-21(2,3)15-6-10-17(11-7-15)23-20(25)19-5-4-14-24(19)28(26,27)18-12-8-16(22)9-13-18/h6-13,19H,4-5,14H2,1-3H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -6.60112  SlogP: 4.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760109  Sterimol/B1: 4.01579  Sterimol/B2: 4.64465  Sterimol/B3: 4.71086
  Sterimol/B4: 6.02224  Sterimol/L: 19.3089 
 
 Surface and Volume Properties
  Accessible surface: 679.183  Positive charged surface: 380.652  Negative charged surface: 298.531  Volume: 387.625
  Hydrophobic surface: 558.58  Hydrophilic surface: 120.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.