MMsINC Database Search


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MMsINC code: MMs03069434

Type: Ionized
Formula: C₁₄H₁₁N₂O₂S-

SMILES:

S1C=C(n2cc(nc12)C(=O)[O-])c1ccc(cc1)CC

InChI:

InChI=1/C14H12N2O2S/c1-2-9-3-5-10(6-4-9)12-8-19-14-15-11(13(17)18)7-16(12)14/h3-8H,2H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7067 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -4.53731	SlogP: 1.57866	Reactive groups: 0

Topological Properties
Globularity: 0.0583684	Sterimol/B1: 2.51784	Sterimol/B2: 3.78354	Sterimol/B3: 3.93585
Sterimol/B4: 6.34069	Sterimol/L: 14.8202

Surface and Volume Properties
Accessible surface: 485.453	Positive charged surface: 218.781	Negative charged surface: 266.671	Volume: 249.125
Hydrophobic surface: 321.2	Hydrophilic surface: 164.253

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

MMs03069433
PUBCHEM-ZINC03749022