MMsINC Database Search


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MMsINC code: MMs02026180

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

s1c(cc(NC(=O)C)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C14H13NO3S/c1-9(16)15-11-8-12(10-6-4-3-5-7-10)19-13(11)14(17)18-2/h3-8H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7835 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -4.17791	SlogP: 3.1601	Reactive groups: 0

Topological Properties
Globularity: 0.00882031	Sterimol/B1: 2.40309	Sterimol/B2: 2.45487	Sterimol/B3: 2.52779
Sterimol/B4: 9.61242	Sterimol/L: 14.136

Surface and Volume Properties
Accessible surface: 505.166	Positive charged surface: 289.783	Negative charged surface: 215.383	Volume: 251.75
Hydrophobic surface: 427.947	Hydrophilic surface: 77.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.