MMsINC Database Search


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MMsINC code: MMs02106092

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S(=O)(=O)(c1ccc(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H15NO3S/c1-11-3-7-14(8-4-11)20(18,19)15-9-5-13(6-10-15)16-12(2)17/h3-10H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7951 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -4.0328	SlogP: 2.78622	Reactive groups: 0

Topological Properties
Globularity: 0.104181	Sterimol/B1: 2.45846	Sterimol/B2: 2.95382	Sterimol/B3: 4.93509
Sterimol/B4: 6.76748	Sterimol/L: 16.3638

Surface and Volume Properties
Accessible surface: 522.987	Positive charged surface: 273.674	Negative charged surface: 249.314	Volume: 266.25
Hydrophobic surface: 412.195	Hydrophilic surface: 110.792

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.