MMsINC Database Search


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MMsINC code: MMs00486384

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCc1n(C)c(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H24N2O2S/c1-13-6-9-15(19(13)5)12-18-22(20,21)16-10-7-14(8-11-16)17(2,3)4/h6-11,18H,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6707 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -3.81388	SlogP: 3.73512	Reactive groups: 0

Topological Properties
Globularity: 0.072205	Sterimol/B1: 3.58991	Sterimol/B2: 3.61045	Sterimol/B3: 4.10844
Sterimol/B4: 5.63984	Sterimol/L: 17.2433

Surface and Volume Properties
Accessible surface: 584.052	Positive charged surface: 359.836	Negative charged surface: 224.217	Volume: 318
Hydrophobic surface: 439.932	Hydrophilic surface: 144.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.