MMsINC Database Search


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MMsINC code: MMs00840703

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8463 kcal/mol

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

Topological Properties
Globularity: 0.20637	Sterimol/B1: 2.07712	Sterimol/B2: 4.25891	Sterimol/B3: 5.04792
Sterimol/B4: 6.73496	Sterimol/L: 13.5812

Surface and Volume Properties
Accessible surface: 483.515	Positive charged surface: 250.178	Negative charged surface: 233.337	Volume: 274.125
Hydrophobic surface: 389.727	Hydrophilic surface: 93.788

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:

MMs00840702
CHEMDIV-ZINC00211840