MMsINC Database Search


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MMsINC code: MMs02020368

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NCc2ccccc2)cc1

InChI:

InChI=1/C17H20N2O3S/c20-23(21,19-10-12-22-13-11-19)17-8-6-16(7-9-17)18-14-15-4-2-1-3-5-15/h1-9,18H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9176 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.15428	SlogP: 2.586	Reactive groups: 0

Topological Properties
Globularity: 0.0649828	Sterimol/B1: 3.23543	Sterimol/B2: 4.0231	Sterimol/B3: 4.18405
Sterimol/B4: 5.07517	Sterimol/L: 17.9554

Surface and Volume Properties
Accessible surface: 580.831	Positive charged surface: 368.849	Negative charged surface: 211.981	Volume: 312.25
Hydrophobic surface: 494.771	Hydrophilic surface: 86.06

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.