MMsINC Database Search


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MMsINC code: MMs02953958

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(OCC(=O)NC)cc1

InChI:

InChI=1/C14H20N2O4S/c1-15-14(17)11-20-12-5-7-13(8-6-12)21(18,19)16-9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9433 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.27554	SlogP: 0.986	Reactive groups: 0

Topological Properties
Globularity: 0.0518398	Sterimol/B1: 2.84596	Sterimol/B2: 3.63739	Sterimol/B3: 4.95638
Sterimol/B4: 5.1206	Sterimol/L: 17.9315

Surface and Volume Properties
Accessible surface: 553.15	Positive charged surface: 387.679	Negative charged surface: 165.471	Volume: 283.25
Hydrophobic surface: 431.733	Hydrophilic surface: 121.417

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.