MMsINC Database Search


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MMsINC code: MMs02932026

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(N(CC(O)=O)c1cccc(C)c1C)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4S/c1-12-7-9-15(10-8-12)23(21,22)18(11-17(19)20)16-6-4-5-13(2)14(16)3/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)=81.8017 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.22645	SlogP: 2.89176	Reactive groups: 0

Topological Properties
Globularity: 0.152561	Sterimol/B1: 3.40455	Sterimol/B2: 4.57444	Sterimol/B3: 5.61056
Sterimol/B4: 5.62872	Sterimol/L: 13.4173

Surface and Volume Properties
Accessible surface: 532.394	Positive charged surface: 303.315	Negative charged surface: 229.079	Volume: 307.875
Hydrophobic surface: 394.534	Hydrophilic surface: 137.86

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

MMs02932027
PUBCHEM-ZINC02815328