MMsINC Database Search


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MMsINC code: MMs03473750

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CCC#N)C)c1ccc(OCCCC)cc1

InChI:

InChI=1/C14H20N2O3S/c1-3-4-12-19-13-6-8-14(9-7-13)20(17,18)16(2)11-5-10-15/h6-9H,3-5,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6053 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.65231	SlogP: 2.39968	Reactive groups: 0

Topological Properties
Globularity: 0.0695142	Sterimol/B1: 3.01762	Sterimol/B2: 4.65613	Sterimol/B3: 4.74516
Sterimol/B4: 5.4278	Sterimol/L: 16.3345

Surface and Volume Properties
Accessible surface: 550.861	Positive charged surface: 359.605	Negative charged surface: 191.255	Volume: 286.625
Hydrophobic surface: 385.572	Hydrophilic surface: 165.289

Pharmacophoric Properties
Hydrogen bond donors: 0	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.