MMsINC Database Search


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MMsINC code: MMs02633926

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H20N2O3S/c1-11-5-3-4-10-16(11)20(18,19)14-8-6-13(7-9-14)15-12(2)17/h6-9,11H,3-5,10H2,1-2H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.977 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.58925	SlogP: 2.2081	Reactive groups: 0

Topological Properties
Globularity: 0.0648379	Sterimol/B1: 2.34085	Sterimol/B2: 3.82678	Sterimol/B3: 3.87797
Sterimol/B4: 6.25965	Sterimol/L: 16.0631

Surface and Volume Properties
Accessible surface: 512.199	Positive charged surface: 322.083	Negative charged surface: 190.117	Volume: 272.25
Hydrophobic surface: 400.02	Hydrophilic surface: 112.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.