MMsINC Database Search


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MMsINC code: MMs03113547

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

s1cccc1C(O\N=C/1\C=C(C(C)C)C(=O)C=C\1C)=O

InChI:

InChI=1/C15H15NO3S/c1-9(2)11-8-12(10(3)7-13(11)17)16-19-15(18)14-5-4-6-20-14/h4-9H,1-3H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3617 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -4.57596	SlogP: 3.3723	Reactive groups: 1

Topological Properties
Globularity: 0.0327557	Sterimol/B1: 2.58557	Sterimol/B2: 3.62258	Sterimol/B3: 3.62667
Sterimol/B4: 6.00731	Sterimol/L: 16.5598

Surface and Volume Properties
Accessible surface: 513.661	Positive charged surface: 268.173	Negative charged surface: 245.488	Volume: 266.75
Hydrophobic surface: 387.253	Hydrophilic surface: 126.408

Pharmacophoric Properties
Hydrogen bond donors: 0	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.