MMsINC Database Search


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

MMsINC code: MMs02553498

Type: Ionized
Formula: C₁₄H₁₁N₂O₃S-

SMILES:

S=C(Nc1cc(O)c(cc1)C(=O)[O-])Nc1ccccc1

InChI:

InChI=1/C14H12N2O3S/c17-12-8-10(6-7-11(12)13(18)19)16-14(20)15-9-4-2-1-3-5-9/h1-8,17H,(H,18,19)(H2,15,16,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9718 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -4.33659	SlogP: 1.5646	Reactive groups: 0

Topological Properties
Globularity: 0.0323802	Sterimol/B1: 2.89511	Sterimol/B2: 3.00623	Sterimol/B3: 3.92434
Sterimol/B4: 4.18357	Sterimol/L: 17.2195

Surface and Volume Properties
Accessible surface: 495.534	Positive charged surface: 227.218	Negative charged surface: 268.316	Volume: 257
Hydrophobic surface: 297.115	Hydrophilic surface: 198.419

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02553497
OTAVA-ZINC00031853