MMsINC Database Search


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MMsINC code: MMs02740475

Type: Ionized
Formula: C₁₅H₁₃N₂O₂S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])Nc1ccc(cc1)C

InChI:

InChI=1/C15H14N2O2S/c1-10-2-6-12(7-3-10)16-15(20)17-13-8-4-11(5-9-13)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0047 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -5.17246	SlogP: 2.16742	Reactive groups: 0

Topological Properties
Globularity: 0.0255932	Sterimol/B1: 2.69351	Sterimol/B2: 2.96315	Sterimol/B3: 3.66374
Sterimol/B4: 4.26303	Sterimol/L: 18.1256

Surface and Volume Properties
Accessible surface: 529.749	Positive charged surface: 252.723	Negative charged surface: 277.026	Volume: 270.125
Hydrophobic surface: 355.951	Hydrophilic surface: 173.798

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02740474
PUBCHEM-ZINC00874365