MMsINC Database Search


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MMsINC code: MMs02068171

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCC1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C14H20N2O3S/c17-14(12-6-2-1-3-7-12)15-10-11-20(18,19)16-13-8-4-5-9-13/h1-3,6-7,13,16H,4-5,8-11H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5266 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.29539	SlogP: 1.2784	Reactive groups: 0

Topological Properties
Globularity: 0.0269928	Sterimol/B1: 2.94737	Sterimol/B2: 2.94897	Sterimol/B3: 3.10242
Sterimol/B4: 6.53845	Sterimol/L: 17.0325

Surface and Volume Properties
Accessible surface: 545.756	Positive charged surface: 327.93	Negative charged surface: 217.825	Volume: 277.625
Hydrophobic surface: 420.172	Hydrophilic surface: 125.584

Pharmacophoric Properties
Hydrogen bond donors: 2	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.