MMsINC Database Search


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MMsINC code: MMs02650368

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(nc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H20N2O2S/c1-12-5-8-14(11-17-12)18-21(19,20)15-9-6-13(7-10-15)16(2,3)4/h5-11,18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.551 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -4.12155	SlogP: 3.48832	Reactive groups: 0

Topological Properties
Globularity: 0.136233	Sterimol/B1: 2.15137	Sterimol/B2: 3.61106	Sterimol/B3: 4.05189
Sterimol/B4: 8.77133	Sterimol/L: 13.8717

Surface and Volume Properties
Accessible surface: 536.507	Positive charged surface: 324.207	Negative charged surface: 212.3	Volume: 294.25
Hydrophobic surface: 391.36	Hydrophilic surface: 145.147

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.