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CHEMDIV-ZINC04893615

 MMsINC code: MMs00961755
Type: Neutral
Formula: C18H18ClNO4S
SMILES:   Clc1cc(NC(=O)C2(S(=O)(=O)c3ccc(cc3)C)CC2)c(OC)cc1
InChI:   InChI=1/C18H18ClNO4S/c1-12-3-6-14(7-4-12)25(22,23)18(9-10-18)17(21)20-15-11-13(19)5-8-16(15)24-2/h3-8,11H,9-10H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.864 g/mol  logS: -5.33297  SlogP: 3.60202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26861  Sterimol/B1: 1.97216  Sterimol/B2: 4.13342  Sterimol/B3: 6.04302
  Sterimol/B4: 10.2167  Sterimol/L: 12.4658 
 
 Surface and Volume Properties
  Accessible surface: 586.228  Positive charged surface: 309.408  Negative charged surface: 276.82  Volume: 336.5
  Hydrophobic surface: 475.129  Hydrophilic surface: 111.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.