MMsINC Database Search


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MMsINC code: MMs02785105

Type: Neutral
Formula: C₁₆H₁₁NO₃S

SMILES:

S1\C(=C\c2cc(O)ccc2)\C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C16H11NO3S/c18-13-8-4-5-11(9-13)10-14-15(19)17(16(20)21-14)12-6-2-1-3-7-12/h1-10,18H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7929 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -4.44658	SlogP: 3.6331	Reactive groups: 0

Topological Properties
Globularity: 0.0564378	Sterimol/B1: 3.58655	Sterimol/B2: 3.8903	Sterimol/B3: 4.00714
Sterimol/B4: 4.3501	Sterimol/L: 16.4314

Surface and Volume Properties
Accessible surface: 513.573	Positive charged surface: 252.543	Negative charged surface: 261.031	Volume: 262
Hydrophobic surface: 357.058	Hydrophilic surface: 156.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.