MMsINC Database Search


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MMsINC code: MMs03866447

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S1CCC(=O)N(Cc2ccncc2)C1c1cc2CCOc2cc1

InChI:

InChI=1/C18H18N2O2S/c21-17-6-10-23-18(20(17)12-13-3-7-19-8-4-13)15-1-2-16-14(11-15)5-9-22-16/h1-4,7-8,11,18H,5-6,9-10,12H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1167 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -3.0724	SlogP: 3.54267	Reactive groups: 0

Topological Properties
Globularity: 0.143732	Sterimol/B1: 2.88379	Sterimol/B2: 3.58765	Sterimol/B3: 4.63239
Sterimol/B4: 7.5699	Sterimol/L: 13.4473

Surface and Volume Properties
Accessible surface: 532.969	Positive charged surface: 378.001	Negative charged surface: 154.969	Volume: 306.5
Hydrophobic surface: 443.321	Hydrophilic surface: 89.648

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.