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MMsINC code: MMs00831751

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C17H19NO4S/c1-12-8-9-15(10-13(12)2)23(21,22)18-16(17(19)20)11-14-6-4-3-5-7-14/h3-10,16,18H,11H2,1-2H3,(H,19,20)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3197 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.25636	SlogP: 0.94291	Reactive groups: 0

Topological Properties
Globularity: 0.12896	Sterimol/B1: 4.25911	Sterimol/B2: 4.59428	Sterimol/B3: 4.69841
Sterimol/B4: 4.70319	Sterimol/L: 15.0622

Surface and Volume Properties
Accessible surface: 550.582	Positive charged surface: 278.804	Negative charged surface: 271.778	Volume: 308.375
Hydrophobic surface: 423.861	Hydrophilic surface: 126.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00831750
CHEMDIV-ZINC00087722