MMsINC Database Search


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MMsINC code: MMs00829736

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S-

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)[O-])c1oc2c(n1)cccc2

InChI:

InChI=1/C16H12N2O4S/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-23-16-18-12-3-1-2-4-13(12)22-16/h1-8H,9H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1347 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -5.86431	SlogP: 1.9221	Reactive groups: 0

Topological Properties
Globularity: 0.0305189	Sterimol/B1: 3.20603	Sterimol/B2: 3.37314	Sterimol/B3: 3.8054
Sterimol/B4: 4.63672	Sterimol/L: 19.737

Surface and Volume Properties
Accessible surface: 570.736	Positive charged surface: 267.167	Negative charged surface: 303.569	Volume: 286.875
Hydrophobic surface: 355.4	Hydrophilic surface: 215.336

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:

MMs00829735
CHEMDIV-ZINC00042221