MMsINC Database Search


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MMsINC code: MMs00428467

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc(ccc1OC)C(C)C

InChI:

InChI=1/C16H20N2O3S/c1-12(2)14-4-5-15(21-3)16(10-14)22(19,20)18-11-13-6-8-17-9-7-13/h4-10,12,18H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2292 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.28736	SlogP: 2.9585	Reactive groups: 0

Topological Properties
Globularity: 0.118487	Sterimol/B1: 3.49229	Sterimol/B2: 4.15569	Sterimol/B3: 4.67235
Sterimol/B4: 5.45724	Sterimol/L: 16.3747

Surface and Volume Properties
Accessible surface: 562.256	Positive charged surface: 374.737	Negative charged surface: 187.519	Volume: 301.75
Hydrophobic surface: 424.784	Hydrophilic surface: 137.472

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.