MMsINC Database Search


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MMsINC code: MMs01314961

Type: Ionized
Formula: C₁₈H₂₀NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1cc(ccc1C)C(C)(C)C

InChI:

InChI=1/C18H21NO4S/c1-12-8-9-14(18(2,3)4)11-16(12)24(22,23)19-15-7-5-6-13(10-15)17(20)21/h5-11,19H,1-4H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8004 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -5.45662	SlogP: 2.45682	Reactive groups: 0

Topological Properties
Globularity: 0.390942	Sterimol/B1: 2.3612	Sterimol/B2: 4.4326	Sterimol/B3: 5.63115
Sterimol/B4: 8.95116	Sterimol/L: 11.15

Surface and Volume Properties
Accessible surface: 536.353	Positive charged surface: 283.736	Negative charged surface: 252.616	Volume: 324.125
Hydrophobic surface: 334.166	Hydrophilic surface: 202.187

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:

MMs01314960
ENAMINE-ZINC03223821