MMsINC Database Search


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

MMsINC code: MMs02239271

Type: Ionized
Formula: C₁₆H₁₂NO₄S-

SMILES:

S1c2c(Oc3c1cccc3)c(ccc2)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C16H13NO4S/c1-9(16(19)20)17-15(18)10-5-4-8-13-14(10)21-11-6-2-3-7-12(11)22-13/h2-9H,1H3,(H,17,18)(H,19,20)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2224 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.91301	SlogP: 1.8117	Reactive groups: 0

Topological Properties
Globularity: 0.047122	Sterimol/B1: 2.31985	Sterimol/B2: 3.68781	Sterimol/B3: 4.82076
Sterimol/B4: 7.15478	Sterimol/L: 15.1055

Surface and Volume Properties
Accessible surface: 524.674	Positive charged surface: 263.322	Negative charged surface: 261.352	Volume: 276.625
Hydrophobic surface: 354.218	Hydrophilic surface: 170.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02239270
NCID-ZINC01582118