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MMsINC code: MMs01529217

Type: Neutral
Formula: C₁₆H₁₄NO₃S-

SMILES:

s1cccc1C1N(C(=O)CC1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C16H15NO3S/c1-10-4-6-11(7-5-10)17-14(18)9-12(16(19)20)15(17)13-3-2-8-21-13/h2-8,12,15H,9H2,1H3,(H,19,20)/p-1/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1978 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.573	SlogP: 1.99612	Reactive groups: 0

Topological Properties
Globularity: 0.12418	Sterimol/B1: 3.21115	Sterimol/B2: 3.77322	Sterimol/B3: 5.50238
Sterimol/B4: 5.62988	Sterimol/L: 13.5166

Surface and Volume Properties
Accessible surface: 499.062	Positive charged surface: 257.534	Negative charged surface: 241.528	Volume: 275.5
Hydrophobic surface: 399.373	Hydrophilic surface: 99.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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

MMs01529218
ENAMINE-ZINC03888161