MMsINC Database Search


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MMsINC code: MMs01528345

Type: Ionized
Formula: C₁₈H₁₈NO₄S-

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)[O-])cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C18H19NO4S/c1-12-7-8-13(2)17(9-12)24(22,23)19-11-15-6-4-3-5-14(15)10-16(19)18(20)21/h3-9,16H,10-11H2,1-2H3,(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6909 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.14089	SlogP: 1.43531	Reactive groups: 0

Topological Properties
Globularity: 0.203408	Sterimol/B1: 2.53473	Sterimol/B2: 3.36082	Sterimol/B3: 6.26966
Sterimol/B4: 7.17421	Sterimol/L: 13.761

Surface and Volume Properties
Accessible surface: 534.331	Positive charged surface: 271.289	Negative charged surface: 263.043	Volume: 314
Hydrophobic surface: 420.408	Hydrophilic surface: 113.923

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

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:

MMs01528344
ENAMINE-ZINC03887035