MMsINC Database Search


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MMsINC code: MMs00164444

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC1OCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H26N2O4S/c1-14-4-6-17(7-5-14)25(22,23)20-10-8-15(9-11-20)18(21)19-13-16-3-2-12-24-16/h4-7,15-16H,2-3,8-13H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7653 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -2.94881	SlogP: 1.69092	Reactive groups: 0

Topological Properties
Globularity: 0.0388454	Sterimol/B1: 2.28392	Sterimol/B2: 3.00956	Sterimol/B3: 5.65415
Sterimol/B4: 5.82646	Sterimol/L: 20.343

Surface and Volume Properties
Accessible surface: 642.043	Positive charged surface: 439.705	Negative charged surface: 202.338	Volume: 343.375
Hydrophobic surface: 541.726	Hydrophilic surface: 100.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.