MMsINC Database Search


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MMsINC code: MMs00849862

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1ccc(OCC)c(C)c1C

InChI:

InChI=1/C16H20N2O3S/c1-4-21-15-8-9-16(13(3)12(15)2)22(19,20)18-11-14-7-5-6-10-17-14/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)=52.0314 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.58407	SlogP: 2.84204	Reactive groups: 0

Topological Properties
Globularity: 0.13483	Sterimol/B1: 2.70949	Sterimol/B2: 2.98534	Sterimol/B3: 5.65277
Sterimol/B4: 6.5175	Sterimol/L: 16.9408

Surface and Volume Properties
Accessible surface: 569.14	Positive charged surface: 359.678	Negative charged surface: 209.462	Volume: 302
Hydrophobic surface: 455.299	Hydrophilic surface: 113.841

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.