MMsINC Database Search


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MMsINC code: MMs01636688

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9872 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.09273	SlogP: 1.563	Reactive groups: 0

Topological Properties
Globularity: 0.0531989	Sterimol/B1: 2.48594	Sterimol/B2: 2.95023	Sterimol/B3: 4.49824
Sterimol/B4: 6.59474	Sterimol/L: 15.4268

Surface and Volume Properties
Accessible surface: 516.651	Positive charged surface: 364.539	Negative charged surface: 152.112	Volume: 274.75
Hydrophobic surface: 428.539	Hydrophilic surface: 88.112

Pharmacophoric Properties
Hydrogen bond donors: 0	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.