MMsINC Database Search


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MMsINC code: MMs00334261

Type: Ionized
Formula: C₁₂H₁₀NO₂S-

SMILES:

s1cccc1CNc1ccccc1C(=O)[O-]

InChI:

InChI=1/C12H11NO2S/c14-12(15)10-5-1-2-6-11(10)13-8-9-4-3-7-16-9/h1-7,13H,8H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1433 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.98576	SlogP: 1.9901	Reactive groups: 0

Topological Properties
Globularity: 0.0173611	Sterimol/B1: 2.51452	Sterimol/B2: 2.92582	Sterimol/B3: 3.60479
Sterimol/B4: 5.56125	Sterimol/L: 14.1274

Surface and Volume Properties
Accessible surface: 431.362	Positive charged surface: 194.494	Negative charged surface: 236.868	Volume: 214.75
Hydrophobic surface: 350.849	Hydrophilic surface: 80.513

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

MMs00334260
ASINEX-ZINC04413489