MMsINC Database Search


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MMsINC code: MMs02663461

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C15H17NO2S/c1-12-8-6-7-11-15(12)19(17,18)16-13(2)14-9-4-3-5-10-14/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)=37.4181 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.47844	SlogP: 3.13002	Reactive groups: 0

Topological Properties
Globularity: 0.11109	Sterimol/B1: 2.23889	Sterimol/B2: 3.58883	Sterimol/B3: 4.37626
Sterimol/B4: 6.35442	Sterimol/L: 14.4853

Surface and Volume Properties
Accessible surface: 476.205	Positive charged surface: 243.581	Negative charged surface: 232.623	Volume: 262.375
Hydrophobic surface: 393.987	Hydrophilic surface: 82.218

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.