MMsINC Database Search


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MMsINC code: MMs03157704

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4977 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.80035	SlogP: 1.55706	Reactive groups: 0

Topological Properties
Globularity: 0.129513	Sterimol/B1: 2.42832	Sterimol/B2: 3.29283	Sterimol/B3: 4.45686
Sterimol/B4: 9.25718	Sterimol/L: 13.8933

Surface and Volume Properties
Accessible surface: 551.49	Positive charged surface: 289.898	Negative charged surface: 261.592	Volume: 311.75
Hydrophobic surface: 422.22	Hydrophilic surface: 129.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03157703
PUBCHEM-ZINC04691049