MMsINC Database Search


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MMsINC code: MMs01534180

Type: Ionized
Formula: C₁₂H₁₄NO₄S-

SMILES:

S(=O)(=O)(NCCC(=O)[O-])\C=C\c1ccc(cc1)C

InChI:

InChI=1/C12H15NO4S/c1-10-2-4-11(5-3-10)7-9-18(16,17)13-8-6-12(14)15/h2-5,7,9,13H,6,8H2,1H3,(H,14,15)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.92261 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -2.0516	SlogP: 0.02512	Reactive groups: 0

Topological Properties
Globularity: 0.056043	Sterimol/B1: 3.11247	Sterimol/B2: 3.39693	Sterimol/B3: 4.12841
Sterimol/B4: 6.16117	Sterimol/L: 15.7005

Surface and Volume Properties
Accessible surface: 504.831	Positive charged surface: 254.063	Negative charged surface: 250.768	Volume: 241.625
Hydrophobic surface: 316.312	Hydrophilic surface: 188.519

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:

MMs01534179
ENAMINE-ZINC04206393