MMsINC Database Search


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MMsINC code: MMs00831159

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1)c1ccccc1OC)C

InChI:

InChI=1/C17H20N2O4S/c1-23-16-11-7-6-10-15(16)19(24(2,21)22)13-17(20)18-12-14-8-4-3-5-9-14/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)=91.453 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.28929	SlogP: 2.044	Reactive groups: 0

Topological Properties
Globularity: 0.129351	Sterimol/B1: 2.27019	Sterimol/B2: 2.38034	Sterimol/B3: 6.50617
Sterimol/B4: 8.28426	Sterimol/L: 15.4932

Surface and Volume Properties
Accessible surface: 598.82	Positive charged surface: 372.669	Negative charged surface: 226.152	Volume: 324
Hydrophobic surface: 509.633	Hydrophilic surface: 89.187

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.