MMsINC Database Search


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MMsINC code: MMs00173139

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC)c1ccc(OC)cc1

InChI:

InChI=1/C14H20N2O4S/c1-15-14(17)11-7-9-16(10-8-11)21(18,19)13-5-3-12(20-2)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2676 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -1.83025	SlogP: 0.8419	Reactive groups: 0

Topological Properties
Globularity: 0.0622041	Sterimol/B1: 2.56925	Sterimol/B2: 3.9904	Sterimol/B3: 4.11734
Sterimol/B4: 5.12415	Sterimol/L: 17.8123

Surface and Volume Properties
Accessible surface: 538.318	Positive charged surface: 388.933	Negative charged surface: 149.386	Volume: 283.5
Hydrophobic surface: 430.251	Hydrophilic surface: 108.067

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.