MMsINC Database Search


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MMsINC code: MMs02259140

Type: Neutral
Formula: C₁₅H₁₃NO₄S

SMILES:

S(O)(=O)(=O)c1cc2Cc3cc(NC(=O)C)ccc3-c2cc1

InChI:

InChI=1/C15H13NO4S/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(21(18,19)20)3-5-15(11)14/h2-5,7-8H,6H2,1H3,(H,16,17)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4622 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -4.54166	SlogP: 1.89717	Reactive groups: 0

Topological Properties
Globularity: 0.0161145	Sterimol/B1: 2.54676	Sterimol/B2: 3.07416	Sterimol/B3: 3.77976
Sterimol/B4: 4.19558	Sterimol/L: 17.2949

Surface and Volume Properties
Accessible surface: 513.926	Positive charged surface: 261.5	Negative charged surface: 240.933	Volume: 259
Hydrophobic surface: 341.202	Hydrophilic surface: 172.724

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Ions/Tautomers related molecules

MMs02259141
NCID-ZINC01607337