MMsINC Database Search


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MMsINC code: MMs01527823

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(O)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C15H17NO3S/c1-11-4-5-12(2)15(10-11)20(18,19)16(3)13-6-8-14(17)9-7-13/h4-10,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.472 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -3.39474	SlogP: 2.83414	Reactive groups: 0

Topological Properties
Globularity: 0.128492	Sterimol/B1: 2.11989	Sterimol/B2: 3.67685	Sterimol/B3: 4.05864
Sterimol/B4: 7.5653	Sterimol/L: 12.4473

Surface and Volume Properties
Accessible surface: 487.798	Positive charged surface: 273.458	Negative charged surface: 214.34	Volume: 268.375
Hydrophobic surface: 385.443	Hydrophilic surface: 102.355

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.