MMsINC Database Search


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MMsINC code: MMs01223618

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H17NO2S/c1-12-8-10-15(11-9-12)19(17,18)16-13(2)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7948 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.79189	SlogP: 3.13002	Reactive groups: 0

Topological Properties
Globularity: 0.0885995	Sterimol/B1: 2.52007	Sterimol/B2: 2.75866	Sterimol/B3: 5.41364
Sterimol/B4: 5.47708	Sterimol/L: 15.7704

Surface and Volume Properties
Accessible surface: 502.165	Positive charged surface: 261.601	Negative charged surface: 240.564	Volume: 263.125
Hydrophobic surface: 411.902	Hydrophilic surface: 90.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.