MMsINC Database Search


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MMsINC code: MMs00486399

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC(=O)[O-])c1c(cc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.22 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.1329	SlogP: 1.70503	Reactive groups: 0

Topological Properties
Globularity: 0.160301	Sterimol/B1: 2.11953	Sterimol/B2: 3.57279	Sterimol/B3: 5.34654
Sterimol/B4: 7.62221	Sterimol/L: 15.3831

Surface and Volume Properties
Accessible surface: 546.372	Positive charged surface: 290.937	Negative charged surface: 255.435	Volume: 308.25
Hydrophobic surface: 394.921	Hydrophilic surface: 151.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00486398
CHEMBLOCK-ZINC00033715