MMsINC Database Search


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MMsINC code: MMs02638070

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

s1c(ccc1\C=C(\NC(=O)c1ccccc1)/C(O)=O)CC

InChI:

InChI=1/C16H15NO3S/c1-2-12-8-9-13(21-12)10-14(16(19)20)17-15(18)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,17,18)(H,19,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0708 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -4.18795	SlogP: 3.16597	Reactive groups: 0

Topological Properties
Globularity: 0.0163385	Sterimol/B1: 2.06679	Sterimol/B2: 3.15917	Sterimol/B3: 3.75879
Sterimol/B4: 5.45671	Sterimol/L: 17.8518

Surface and Volume Properties
Accessible surface: 535.614	Positive charged surface: 302.906	Negative charged surface: 232.708	Volume: 278
Hydrophobic surface: 412.584	Hydrophilic surface: 123.03

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02638071
PUBCHEM-ZINC00192755