MMsINC Database Search


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MMsINC code: MMs00189233

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(=O)C)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C19H19NO4S/c1-11-5-6-12(2)18(9-11)25(22,23)20-15-7-8-17-16(10-15)19(13(3)21)14(4)24-17/h5-10,20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1088 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -5.7521	SlogP: 4.36146	Reactive groups: 0

Topological Properties
Globularity: 0.294547	Sterimol/B1: 2.24453	Sterimol/B2: 2.84994	Sterimol/B3: 6.53287
Sterimol/B4: 7.49088	Sterimol/L: 13.6602

Surface and Volume Properties
Accessible surface: 582.326	Positive charged surface: 307.888	Negative charged surface: 270.551	Volume: 327.375
Hydrophobic surface: 465.538	Hydrophilic surface: 116.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.