MMsINC Database Search


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MMsINC code: MMs01979366

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(C)c(OCC)cc1C

InChI:

InChI=1/C16H20N2O3S/c1-4-21-15-8-13(3)16(9-12(15)2)22(19,20)18-11-14-6-5-7-17-10-14/h5-10,18H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6053 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.43115	SlogP: 2.84204	Reactive groups: 0

Topological Properties
Globularity: 0.117761	Sterimol/B1: 2.69024	Sterimol/B2: 2.76481	Sterimol/B3: 5.62916
Sterimol/B4: 6.62058	Sterimol/L: 16.7544

Surface and Volume Properties
Accessible surface: 565.974	Positive charged surface: 368.498	Negative charged surface: 197.477	Volume: 302.5
Hydrophobic surface: 448.963	Hydrophilic surface: 117.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.