MMsINC Database Search


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MMsINC code: MMs02640774

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)N1CCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C14H20N2O4S/c1-20-12-4-6-13(7-5-12)21(18,19)15-9-8-14(17)16-10-2-3-11-16/h4-7,15H,2-3,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2297 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -1.77412	SlogP: 0.986	Reactive groups: 0

Topological Properties
Globularity: 0.0591237	Sterimol/B1: 2.13826	Sterimol/B2: 3.45942	Sterimol/B3: 4.35043
Sterimol/B4: 8.2458	Sterimol/L: 16.2206

Surface and Volume Properties
Accessible surface: 561.547	Positive charged surface: 385.297	Negative charged surface: 176.25	Volume: 286.125
Hydrophobic surface: 434.94	Hydrophilic surface: 126.607

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.