MMsINC Database Search


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MMsINC code: MMs01070586

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCCOC)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C14H18N2O4S/c1-10-4-5-12(13-8-11(2)16-20-13)9-14(10)21(17,18)15-6-7-19-3/h4-5,8-9,15H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0702 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.88089	SlogP: 1.88314	Reactive groups: 0

Topological Properties
Globularity: 0.0932906	Sterimol/B1: 2.4682	Sterimol/B2: 3.70609	Sterimol/B3: 4.64787
Sterimol/B4: 6.82722	Sterimol/L: 16.9753

Surface and Volume Properties
Accessible surface: 551.698	Positive charged surface: 347.219	Negative charged surface: 204.479	Volume: 282
Hydrophobic surface: 450.051	Hydrophilic surface: 101.647

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.