MMsINC Database Search


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MMsINC code: MMs02142145

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C(C)(C)C)c1c(noc1C)C

InChI:

InChI=1/C16H22N2O3S/c1-10-9-13(16(4,5)6)7-8-14(10)18-22(19,20)15-11(2)17-21-12(15)3/h7-9,18H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.954 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -4.4999	SlogP: 3.69816	Reactive groups: 0

Topological Properties
Globularity: 0.147501	Sterimol/B1: 2.21397	Sterimol/B2: 4.05688	Sterimol/B3: 4.14119
Sterimol/B4: 8.14714	Sterimol/L: 14.396

Surface and Volume Properties
Accessible surface: 522.084	Positive charged surface: 289.923	Negative charged surface: 232.161	Volume: 303.375
Hydrophobic surface: 379.99	Hydrophilic surface: 142.094

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.