MMsINC Database Search


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MMsINC code: MMs02669061

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H20N2O2S/c1-16(2,3)13-7-9-15(10-8-13)21(19,20)18-12-14-6-4-5-11-17-14/h4-11,18H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.335 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.90512	SlogP: 3.124	Reactive groups: 0

Topological Properties
Globularity: 0.0854785	Sterimol/B1: 3.29926	Sterimol/B2: 4.08575	Sterimol/B3: 4.69533
Sterimol/B4: 4.77157	Sterimol/L: 16.5086

Surface and Volume Properties
Accessible surface: 555.354	Positive charged surface: 331.785	Negative charged surface: 223.569	Volume: 293.25
Hydrophobic surface: 403.044	Hydrophilic surface: 152.31

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.