MMsINC Database Search


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MMsINC code: MMs02642176

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C(=O)NCc1occc1)c1ccc(cc1)C

InChI:

InChI=1/C16H20N2O4S/c1-3-15(16(19)17-11-13-5-4-10-22-13)18-23(20,21)14-8-6-12(2)7-9-14/h4-10,15,18H,3,11H2,1-2H3,(H,17,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5937 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.9178	SlogP: 2.22772	Reactive groups: 0

Topological Properties
Globularity: 0.12412	Sterimol/B1: 2.30406	Sterimol/B2: 2.66621	Sterimol/B3: 4.59883
Sterimol/B4: 9.66083	Sterimol/L: 14.5412

Surface and Volume Properties
Accessible surface: 582.958	Positive charged surface: 327.952	Negative charged surface: 255.006	Volume: 313
Hydrophobic surface: 447.581	Hydrophilic surface: 135.377

Pharmacophoric Properties
Hydrogen bond donors: 2	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.