MMsINC Database Search


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MMsINC code: MMs00435503

Type: Neutral
Formula: C₁₆H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCO)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H24N2O6S/c1-23-13-5-6-14(24-2)15(10-13)25(21,22)18-8-3-4-12(11-18)16(20)17-7-9-19/h5-6,10,12,19H,3-4,7-9,11H2,1-2H3,(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1469 kcal/mol

Physical Properties
Molecular Weight: 372.442 g/mol	logS: -1.67809	SlogP: 0.213	Reactive groups: 0

Topological Properties
Globularity: 0.190608	Sterimol/B1: 2.45847	Sterimol/B2: 4.20644	Sterimol/B3: 5.14868
Sterimol/B4: 9.08814	Sterimol/L: 14.7102

Surface and Volume Properties
Accessible surface: 605.249	Positive charged surface: 454.615	Negative charged surface: 150.634	Volume: 332.625
Hydrophobic surface: 449.771	Hydrophilic surface: 155.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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.