MMsINC Database Search


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MMsINC code: MMs00094323

Type: Neutral
Formula: C₁₆H₁₁NO₄S

SMILES:

s1c2cc(ccc2nc1-c1ccc(OC(=O)C)cc1)C(O)=O

InChI:

InChI=1/C16H11NO4S/c1-9(18)21-12-5-2-10(3-6-12)15-17-13-7-4-11(16(19)20)8-14(13)22-15/h2-8H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8117 kcal/mol

Physical Properties
Molecular Weight: 313.333 g/mol	logS: -5.07857	SlogP: 3.5868	Reactive groups: 0

Topological Properties
Globularity: 0.0100474	Sterimol/B1: 2.75064	Sterimol/B2: 3.09785	Sterimol/B3: 3.9681
Sterimol/B4: 4.04431	Sterimol/L: 19.1133

Surface and Volume Properties
Accessible surface: 543.98	Positive charged surface: 282.161	Negative charged surface: 261.819	Volume: 274.25
Hydrophobic surface: 377.451	Hydrophilic surface: 166.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00094324
ASINEX-ZINC00226033