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MMsINC code: MMs01696627

Type: Tautomer
Formula: C₂₀H₁₇NO₄S

SMILES:

S\1\C(=C/c2ccc(OC)cc2)\C(=O)N/C/1=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H17NO4S/c1-24-15-7-3-13(4-8-15)11-18-20(23)21-19(26-18)12-17(22)14-5-9-16(25-2)10-6-14/h3-12H,1-2H3,(H,21,23)/b18-11-,19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.13 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -5.47473	SlogP: 3.632	Reactive groups: 1

Topological Properties
Globularity: 0.00700342	Sterimol/B1: 2.48394	Sterimol/B2: 2.54293	Sterimol/B3: 2.97073
Sterimol/B4: 8.95198	Sterimol/L: 20.4389

Surface and Volume Properties
Accessible surface: 631.202	Positive charged surface: 396.333	Negative charged surface: 234.869	Volume: 337
Hydrophobic surface: 485.405	Hydrophilic surface: 145.797

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01696626
ENAMINE-ZINC06786510