MMsINC Database Search


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MMsINC code: MMs02043496

Type: Neutral
Formula: C₁₅H₂₁N₃O₆S

SMILES:

S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC)c1ccc(OC)cc1

InChI:

InChI=1/C15H21N3O6S/c1-16-14(19)15(20)17-10-13-18(8-3-9-24-13)25(21,22)12-6-4-11(23-2)5-7-12/h4-7,13H,3,8-10H2,1-2H3,(H,16,19)(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.714 kcal/mol

Physical Properties
Molecular Weight: 371.414 g/mol	logS: -2.06794	SlogP: -0.7055	Reactive groups: 0

Topological Properties
Globularity: 0.134053	Sterimol/B1: 2.31844	Sterimol/B2: 3.16491	Sterimol/B3: 5.05569
Sterimol/B4: 9.37905	Sterimol/L: 16.7611

Surface and Volume Properties
Accessible surface: 583.284	Positive charged surface: 432.727	Negative charged surface: 150.557	Volume: 322.125
Hydrophobic surface: 454.327	Hydrophilic surface: 128.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.