MMsINC Database Search


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MMsINC code: MMs01355212

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC1CCCC1

InChI:

InChI=1/C14H20N2O3S/c1-16(2)20(18,19)13-9-7-11(8-10-13)14(17)15-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7147 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.40049	SlogP: 1.6093	Reactive groups: 0

Topological Properties
Globularity: 0.0571725	Sterimol/B1: 2.02979	Sterimol/B2: 3.27678	Sterimol/B3: 4.37555
Sterimol/B4: 6.22222	Sterimol/L: 16.2415

Surface and Volume Properties
Accessible surface: 532.737	Positive charged surface: 358.983	Negative charged surface: 173.755	Volume: 278.875
Hydrophobic surface: 443.531	Hydrophilic surface: 89.206

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.