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MMsINC code: MMs03160390

Type: Ionized
Formula: C₁₈H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1CC)C

InChI:

InChI=1/C18H20N2O5S/c1-3-13-8-4-7-11-16(13)20(26(2,24)25)12-17(21)19-15-10-6-5-9-14(15)18(22)23/h4-11H,3,12H2,1-2H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6217 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -4.20041	SlogP: 1.01717	Reactive groups: 0

Topological Properties
Globularity: 0.144399	Sterimol/B1: 3.02712	Sterimol/B2: 3.08058	Sterimol/B3: 5.75377
Sterimol/B4: 7.0335	Sterimol/L: 15.85

Surface and Volume Properties
Accessible surface: 599.838	Positive charged surface: 302.468	Negative charged surface: 297.37	Volume: 338.875
Hydrophobic surface: 428.722	Hydrophilic surface: 171.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03160389
PUBCHEM-ZINC04701887