MMsINC Database Search


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MMsINC code: MMs01356157

Type: Ionized
Formula: C₁₈H₁₄NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H15NO4S/c20-18(21)11-13-5-8-16(9-6-13)19-24(22,23)17-10-7-14-3-1-2-4-15(14)12-17/h1-10,12,19H,11H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8089 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -5.21592	SlogP: 1.93297	Reactive groups: 0

Topological Properties
Globularity: 0.173877	Sterimol/B1: 2.60803	Sterimol/B2: 3.52575	Sterimol/B3: 4.37049
Sterimol/B4: 8.69351	Sterimol/L: 14.1664

Surface and Volume Properties
Accessible surface: 555.791	Positive charged surface: 261.552	Negative charged surface: 284.83	Volume: 306.375
Hydrophobic surface: 381.197	Hydrophilic surface: 174.594

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:

MMs01356156
ENAMINE-ZINC03296439