MMsINC Database Search


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MMsINC code: MMs00093727

Type: Ionized
Formula: C₁₆H₁₅N₂O₅S-

SMILES:

S(CC(=O)Nc1cc(OC)ccc1OC)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C16H16N2O5S/c1-22-10-5-6-13(23-2)12(8-10)18-14(19)9-24-15-11(16(20)21)4-3-7-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0988 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.78644	SlogP: 1.1931	Reactive groups: 0

Topological Properties
Globularity: 0.0642083	Sterimol/B1: 2.53099	Sterimol/B2: 3.98032	Sterimol/B3: 4.95789
Sterimol/B4: 8.32967	Sterimol/L: 17.4114

Surface and Volume Properties
Accessible surface: 603.604	Positive charged surface: 389.342	Negative charged surface: 214.262	Volume: 309.875
Hydrophobic surface: 430.052	Hydrophilic surface: 173.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00093726
ASINEX-ZINC00217970