MMsINC Database Search


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MMsINC code: MMs03786016

Type: Ionized
Formula: C₁₆H₁₄NO₂S-

SMILES:

s1cc(cc1)C(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H15NO2S/c1-17-9-14(12-4-2-3-5-15(12)17)13(8-16(18)19)11-6-7-20-10-11/h2-7,9-10,13H,8H2,1H3,(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5643 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.03824	SlogP: 2.8709	Reactive groups: 0

Topological Properties
Globularity: 0.304701	Sterimol/B1: 2.17411	Sterimol/B2: 4.49372	Sterimol/B3: 5.44012
Sterimol/B4: 7.91569	Sterimol/L: 12.9575

Surface and Volume Properties
Accessible surface: 498.008	Positive charged surface: 249.183	Negative charged surface: 246.346	Volume: 271.5
Hydrophobic surface: 407.984	Hydrophilic surface: 90.024

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03786015
PUBCHEM-ZINC06534032