MMsINC Database Search


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MMsINC code: MMs00382011

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C16H20N2O2S/c1-11-9-12(2)14(4)16(13(11)3)21(19,20)18-10-15-5-7-17-8-6-15/h5-9,18H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3926 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.0014	SlogP: 3.06018	Reactive groups: 0

Topological Properties
Globularity: 0.15919	Sterimol/B1: 2.15918	Sterimol/B2: 2.92789	Sterimol/B3: 5.76543
Sterimol/B4: 7.24233	Sterimol/L: 14.2921

Surface and Volume Properties
Accessible surface: 528.765	Positive charged surface: 329.887	Negative charged surface: 198.877	Volume: 290.875
Hydrophobic surface: 446.013	Hydrophilic surface: 82.752

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.