MMsINC Database Search


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MMsINC code: MMs03581281

Type: Neutral
Formula: C₁₂H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCCO)C)c1ccc(OC)cc1

InChI:

InChI=1/C12H18N2O5S/c1-9(12(16)13-7-8-15)14-20(17,18)11-5-3-10(19-2)4-6-11/h3-6,9,14-15H,7-8H2,1-2H3,(H,13,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7888 kcal/mol

Physical Properties
Molecular Weight: 302.351 g/mol	logS: -1.57048	SlogP: -0.5295	Reactive groups: 0

Topological Properties
Globularity: 0.133016	Sterimol/B1: 2.17323	Sterimol/B2: 3.55843	Sterimol/B3: 5.23151
Sterimol/B4: 7.10493	Sterimol/L: 13.952

Surface and Volume Properties
Accessible surface: 534.745	Positive charged surface: 356.241	Negative charged surface: 178.504	Volume: 268.875
Hydrophobic surface: 345.09	Hydrophilic surface: 189.655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.