MMsINC Database Search


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MMsINC code: MMs03157703

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(N(CC(O)=O)c1cc(C)c(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4S/c1-12-4-8-16(9-5-12)23(21,22)18(11-17(19)20)15-7-6-13(2)14(3)10-15/h4-10H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8499 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.5399	SlogP: 2.89176	Reactive groups: 0

Topological Properties
Globularity: 0.0788577	Sterimol/B1: 2.43463	Sterimol/B2: 3.66056	Sterimol/B3: 5.40222
Sterimol/B4: 7.97163	Sterimol/L: 15.0221

Surface and Volume Properties
Accessible surface: 556.702	Positive charged surface: 298.169	Negative charged surface: 258.533	Volume: 306.5
Hydrophobic surface: 419.599	Hydrophilic surface: 137.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03157704
PUBCHEM-ZINC04691049