MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02593362

Type: Ionized
Formula: C₁₉H₁₅N₂O₃S-

SMILES:

S1\C(=C/c2ccc(cc2)C)\C(=O)N=C1Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C19H16N2O3S/c1-11-3-6-13(7-4-11)9-16-17(22)21-19(25-16)20-15-10-14(18(23)24)8-5-12(15)2/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/p-1/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5512 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.87353	SlogP: 2.74934	Reactive groups: 0

Topological Properties
Globularity: 0.0361404	Sterimol/B1: 3.35775	Sterimol/B2: 3.8697	Sterimol/B3: 4.18702
Sterimol/B4: 6.61229	Sterimol/L: 18.6624

Surface and Volume Properties
Accessible surface: 611.167	Positive charged surface: 304.951	Negative charged surface: 306.216	Volume: 323.5
Hydrophobic surface: 414.991	Hydrophilic surface: 196.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02593361
OTAVA-ZINC05372494