MMsINC Database Search


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MMsINC code: MMs01524051

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCC=C

InChI:

InChI=1/C14H20N2O3S/c1-4-10-15-14(17)12-8-7-9-13(11-12)20(18,19)16(5-2)6-3/h4,7-9,11H,1,5-6,10H2,2-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8628 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.59522	SlogP: 1.6329	Reactive groups: 0

Topological Properties
Globularity: 0.0551689	Sterimol/B1: 2.44002	Sterimol/B2: 2.56354	Sterimol/B3: 5.21102
Sterimol/B4: 7.10586	Sterimol/L: 17.2992

Surface and Volume Properties
Accessible surface: 539.173	Positive charged surface: 316.422	Negative charged surface: 222.751	Volume: 283.5
Hydrophobic surface: 342.507	Hydrophilic surface: 196.666

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.