MMsINC Database Search


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MMsINC code: MMs00840707

Type: Ionized
Formula: C₁₆H₁₄NO₃S-

SMILES:

s1ccc(C)c1C1N(C)C(=O)c2c(cccc2)C1C(=O)[O-]

InChI:

InChI=1/C16H15NO3S/c1-9-7-8-21-14(9)13-12(16(19)20)10-5-3-4-6-11(10)15(18)17(13)2/h3-8,12-13H,1-2H3,(H,19,20)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4251 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.47478	SlogP: 1.81242	Reactive groups: 0

Topological Properties
Globularity: 0.308571	Sterimol/B1: 3.3391	Sterimol/B2: 4.35677	Sterimol/B3: 5.57158
Sterimol/B4: 5.72471	Sterimol/L: 12.7837

Surface and Volume Properties
Accessible surface: 489.32	Positive charged surface: 251.062	Negative charged surface: 238.258	Volume: 276
Hydrophobic surface: 387.565	Hydrophilic surface: 101.755

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:

MMs00840706
CHEMDIV-ZINC00211843