MMsINC Database Search


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MMsINC code: MMs00355106

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1cc(C)c(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2538 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.93832	SlogP: 2.24524	Reactive groups: 0

Topological Properties
Globularity: 0.110157	Sterimol/B1: 2.27388	Sterimol/B2: 3.29471	Sterimol/B3: 4.95004
Sterimol/B4: 8.9712	Sterimol/L: 16.6763

Surface and Volume Properties
Accessible surface: 592.422	Positive charged surface: 336.655	Negative charged surface: 255.768	Volume: 312.625
Hydrophobic surface: 480.287	Hydrophilic surface: 112.135

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.