MMsINC Database Search


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MMsINC code: MMs02881814

Type: Neutral
Formula: C₁₂H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCO)C)c1ccc(OC)cc1

InChI:

InChI=1/C12H18N2O5S/c1-14(9-12(16)13-7-8-15)20(17,18)11-5-3-10(19-2)4-6-11/h3-6,15H,7-9H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7345 kcal/mol

Physical Properties
Molecular Weight: 302.351 g/mol	logS: -1.31885	SlogP: -0.5758	Reactive groups: 0

Topological Properties
Globularity: 0.0503378	Sterimol/B1: 2.32184	Sterimol/B2: 2.3539	Sterimol/B3: 4.8226
Sterimol/B4: 6.78412	Sterimol/L: 17.4556

Surface and Volume Properties
Accessible surface: 538.15	Positive charged surface: 386.168	Negative charged surface: 151.982	Volume: 266.5
Hydrophobic surface: 384.161	Hydrophilic surface: 153.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.