MMsINC Database Search


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MMsINC code: MMs00831145

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1ccccc1)C)c1ccccc1)C

InChI:

InChI=1/C17H20N2O3S/c1-14(17(20)18-13-15-9-5-3-6-10-15)19(23(2,21)22)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5159 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.56612	SlogP: 2.4239	Reactive groups: 0

Topological Properties
Globularity: 0.119435	Sterimol/B1: 2.05898	Sterimol/B2: 4.85208	Sterimol/B3: 5.52478
Sterimol/B4: 5.91202	Sterimol/L: 14.9286

Surface and Volume Properties
Accessible surface: 574.562	Positive charged surface: 321.591	Negative charged surface: 252.971	Volume: 313.375
Hydrophobic surface: 470.767	Hydrophilic surface: 103.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.