MMsINC Database Search


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MMsINC code: MMs01779287

Type: Ionized
Formula: C₁₃H₁₂NO₃S-

SMILES:

S1C2N(C(C(=O)[O-])C1(C)C)C(=O)c1c2cccc1

InChI:

InChI=1/C13H13NO3S/c1-13(2)9(12(16)17)14-10(15)7-5-3-4-6-8(7)11(14)18-13/h3-6,9,11H,1-2H3,(H,16,17)/p-1/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9275 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.47958	SlogP: 0.8804	Reactive groups: 0

Topological Properties
Globularity: 0.115696	Sterimol/B1: 2.30454	Sterimol/B2: 2.91665	Sterimol/B3: 4.74227
Sterimol/B4: 5.75091	Sterimol/L: 12.5052

Surface and Volume Properties
Accessible surface: 433.616	Positive charged surface: 216.038	Negative charged surface: 217.578	Volume: 233.625
Hydrophobic surface: 271.533	Hydrophilic surface: 162.083

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

search links for this molecule:

Parent related molecule:

MMs01779286
IBS-ZINC01870268