MMsINC Database Search


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MMsINC code: MMs03282186

Type: Ionized
Formula: C₁₆H₁₆NO₂S-

SMILES:

S1C(C)(C)C(NC1c1c2c(ccc1)cccc2)C(=O)[O-]

InChI:

InChI=1/C16H17NO2S/c1-16(2)13(15(18)19)17-14(20-16)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13-14,17H,1-2H3,(H,18,19)/p-1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5365 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -4.93542	SlogP: 2.1674	Reactive groups: 0

Topological Properties
Globularity: 0.0698586	Sterimol/B1: 2.5975	Sterimol/B2: 4.41914	Sterimol/B3: 4.91573
Sterimol/B4: 4.9375	Sterimol/L: 13.8746

Surface and Volume Properties
Accessible surface: 486.295	Positive charged surface: 250.366	Negative charged surface: 225.265	Volume: 274
Hydrophobic surface: 349.101	Hydrophilic surface: 137.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03282185
PUBCHEM-ZINC05482308