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MMsINC code: MMs02865341

Type: Neutral
Formula: C₂₂H₁₉NO₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(O)=O)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.995 kcal/mol

Physical Properties
Molecular Weight: 393.463 g/mol	logS: -5.67243	SlogP: 3.82017	Reactive groups: 0

Topological Properties
Globularity: 0.157864	Sterimol/B1: 3.82413	Sterimol/B2: 5.03264	Sterimol/B3: 5.52734
Sterimol/B4: 7.04486	Sterimol/L: 14.6126

Surface and Volume Properties
Accessible surface: 610.028	Positive charged surface: 312.47	Negative charged surface: 286.46	Volume: 355.125
Hydrophobic surface: 490.846	Hydrophilic surface: 119.182

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

MMs02865342
PUBCHEM-ZINC02047326