MMsINC Database Search


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MMsINC code: MMs02687890

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCCc1ccccc1)C

InChI:

InChI=1/C17H20N2O3S/c1-19(23(2,21)22)16-10-8-15(9-11-16)17(20)18-13-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4818 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.27394	SlogP: 2.05487	Reactive groups: 0

Topological Properties
Globularity: 0.0365003	Sterimol/B1: 3.30717	Sterimol/B2: 3.32383	Sterimol/B3: 3.99344
Sterimol/B4: 6.00258	Sterimol/L: 19.061

Surface and Volume Properties
Accessible surface: 589.669	Positive charged surface: 340.45	Negative charged surface: 249.22	Volume: 312.625
Hydrophobic surface: 485.183	Hydrophilic surface: 104.486

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.