MMsINC Database Search


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MMsINC code: MMs01305003

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC1CC1

InChI:

InChI=1/C14H18N2O4S/c17-14(15-12-4-5-12)11-2-1-3-13(10-11)21(18,19)16-6-8-20-9-7-16/h1-3,10,12H,4-9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9054 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.28843	SlogP: 0.5997	Reactive groups: 0

Topological Properties
Globularity: 0.0528686	Sterimol/B1: 2.47611	Sterimol/B2: 3.08109	Sterimol/B3: 4.36427
Sterimol/B4: 7.28773	Sterimol/L: 15.9819

Surface and Volume Properties
Accessible surface: 532.067	Positive charged surface: 344.201	Negative charged surface: 187.866	Volume: 278.5
Hydrophobic surface: 382.694	Hydrophilic surface: 149.373

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.