MMsINC Database Search


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MMsINC code: MMs00136157

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)N1CCOCC1)C

InChI:

InChI=1/C14H20N2O4S/c1-21(18,19)16(11-13-5-3-2-4-6-13)12-14(17)15-7-9-20-10-8-15/h2-6H,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7344 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -1.60054	SlogP: 0.5734	Reactive groups: 0

Topological Properties
Globularity: 0.0988355	Sterimol/B1: 2.45472	Sterimol/B2: 3.36489	Sterimol/B3: 3.9632
Sterimol/B4: 8.98878	Sterimol/L: 14.432

Surface and Volume Properties
Accessible surface: 521.26	Positive charged surface: 349.249	Negative charged surface: 172.011	Volume: 285.625
Hydrophobic surface: 433.424	Hydrophilic surface: 87.836

Pharmacophoric Properties
Hydrogen bond donors: 0	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.