MMsINC Database Search


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MMsINC code: MMs00923420

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccc(cc1)C)CCC

InChI:

InChI=1/C18H28N2O3S/c1-3-14-24(22,23)20-12-9-17(10-13-20)18(21)19-11-8-16-6-4-15(2)5-7-16/h4-7,17H,3,8-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1978 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -2.78828	SlogP: 2.10549	Reactive groups: 0

Topological Properties
Globularity: 0.0436834	Sterimol/B1: 2.02907	Sterimol/B2: 3.43498	Sterimol/B3: 4.06516
Sterimol/B4: 7.82485	Sterimol/L: 19.5213

Surface and Volume Properties
Accessible surface: 648.001	Positive charged surface: 435.52	Negative charged surface: 212.481	Volume: 346.75
Hydrophobic surface: 528.655	Hydrophilic surface: 119.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.