MMsINC Database Search


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MMsINC code: MMs00983086

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCN(CC1)C)cccc3C

InChI:

InChI=1/C18H20N2O2S/c1-12-4-3-5-14-16(12)17-13(11-22-14)10-15(23-17)18(21)20-8-6-19(2)7-9-20/h3-5,10H,6-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.889 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.3203	SlogP: 3.26992	Reactive groups: 0

Topological Properties
Globularity: 0.0665175	Sterimol/B1: 2.49268	Sterimol/B2: 2.80368	Sterimol/B3: 4.52651
Sterimol/B4: 7.43819	Sterimol/L: 16.3091

Surface and Volume Properties
Accessible surface: 552.11	Positive charged surface: 397.093	Negative charged surface: 155.017	Volume: 309.625
Hydrophobic surface: 489.983	Hydrophilic surface: 62.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00983087
CHEMDIV-ZINC05048149