MMsINC Database Search


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MMsINC code: MMs03893938

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S1CC(=O)N(CCc2cccnc2)C1c1cc2CCOc2cc1

InChI:

InChI=1/C18H18N2O2S/c21-17-12-23-18(15-3-4-16-14(10-15)6-9-22-16)20(17)8-5-13-2-1-7-19-11-13/h1-4,7,10-11,18H,5-6,8-9,12H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4901 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -3.25195	SlogP: 2.92864	Reactive groups: 0

Topological Properties
Globularity: 0.173521	Sterimol/B1: 2.80646	Sterimol/B2: 3.52104	Sterimol/B3: 5.33275
Sterimol/B4: 8.32719	Sterimol/L: 14.1688

Surface and Volume Properties
Accessible surface: 557.643	Positive charged surface: 376.519	Negative charged surface: 181.123	Volume: 309.625
Hydrophobic surface: 455.233	Hydrophilic surface: 102.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.