MMsINC Database Search


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MMsINC code: MMs01528289

Type: Ionized
Formula: C₁₆H₁₄NO₄S-

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)[O-])cccc2)c1ccccc1

InChI:

InChI=1/C16H15NO4S/c18-16(19)15-10-12-6-4-5-7-13(12)11-17(15)22(20,21)14-8-2-1-3-9-14/h1-9,15H,10-11H2,(H,18,19)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8862 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.5065	SlogP: 0.81847	Reactive groups: 0

Topological Properties
Globularity: 0.440468	Sterimol/B1: 2.46876	Sterimol/B2: 3.92233	Sterimol/B3: 5.16685
Sterimol/B4: 9.00028	Sterimol/L: 10.9414

Surface and Volume Properties
Accessible surface: 473.364	Positive charged surface: 239.954	Negative charged surface: 233.41	Volume: 280.875
Hydrophobic surface: 342.293	Hydrophilic surface: 131.071

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:

MMs01528288
ENAMINE-ZINC03886981