MMsINC Database Search


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MMsINC code: MMs01072135

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C15H17NO2S/c1-13(15-10-6-3-7-11-15)16-19(17,18)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7061 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.26201	SlogP: 3.2291	Reactive groups: 0

Topological Properties
Globularity: 0.116957	Sterimol/B1: 2.13133	Sterimol/B2: 4.02452	Sterimol/B3: 4.39524
Sterimol/B4: 6.09581	Sterimol/L: 15.5145

Surface and Volume Properties
Accessible surface: 509.165	Positive charged surface: 272.848	Negative charged surface: 236.317	Volume: 264.5
Hydrophobic surface: 424.702	Hydrophilic surface: 84.463

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.