MMsINC Database Search


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MMsINC code: MMs00341725

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCO)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C18H28N2O5S/c1-3-25-17-6-5-16(13-14(17)2)26(23,24)20-10-7-15(8-11-20)18(22)19-9-4-12-21/h5-6,13,15,21H,3-4,7-12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5081 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -2.31716	SlogP: 1.29302	Reactive groups: 0

Topological Properties
Globularity: 0.115117	Sterimol/B1: 2.23629	Sterimol/B2: 4.02923	Sterimol/B3: 4.75456
Sterimol/B4: 10.1414	Sterimol/L: 17.1761

Surface and Volume Properties
Accessible surface: 671.288	Positive charged surface: 479.39	Negative charged surface: 191.898	Volume: 363.5
Hydrophobic surface: 498.228	Hydrophilic surface: 173.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.