MMsINC Database Search


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MMsINC code: MMs03611243

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(\C(=N\C(=O)c1ccccc1)\N(Cc1ccc(O)cc1)CCCC)C

InChI:

InChI=1/C20H24N2O2S/c1-3-4-14-22(15-16-10-12-18(23)13-11-16)20(25-2)21-19(24)17-8-6-5-7-9-17/h5-13,23H,3-4,14-15H2,1-2H3/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9365 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.40509	SlogP: 4.8201	Reactive groups: 0

Topological Properties
Globularity: 0.0577226	Sterimol/B1: 2.41235	Sterimol/B2: 3.24561	Sterimol/B3: 3.64193
Sterimol/B4: 10.6815	Sterimol/L: 17.8157

Surface and Volume Properties
Accessible surface: 629.314	Positive charged surface: 378.657	Negative charged surface: 250.657	Volume: 356.25
Hydrophobic surface: 490.565	Hydrophilic surface: 138.749

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.