MMsINC Database Search


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MMsINC code: MMs00110889

Type: Ionized
Formula: C₁₁H₁₀NO₂S-

SMILES:

S(C(C(=O)[O-])C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H11NO2S/c1-7(11(13)14)15-10-6-12-9-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7137 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -3.27968	SlogP: 1.3984	Reactive groups: 0

Topological Properties
Globularity: 0.0855838	Sterimol/B1: 2.22059	Sterimol/B2: 3.42271	Sterimol/B3: 4.7546
Sterimol/B4: 4.99717	Sterimol/L: 12.8016

Surface and Volume Properties
Accessible surface: 414.992	Positive charged surface: 203.296	Negative charged surface: 208.445	Volume: 201.125
Hydrophobic surface: 241.086	Hydrophilic surface: 173.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00110888
ASINEX-ZINC00291774