MMsINC Database Search


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MMsINC code: MMs01390624

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

s1c2CCCCCc2cc1C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C20H24N2O2S/c23-20(19-14-15-6-2-1-3-9-18(15)25-19)21-16-7-4-5-8-17(16)22-10-12-24-13-11-22/h4-5,7-8,14H,1-3,6,9-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.951 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -4.98446	SlogP: 4.10584	Reactive groups: 0

Topological Properties
Globularity: 0.0585194	Sterimol/B1: 2.55562	Sterimol/B2: 3.04586	Sterimol/B3: 4.39925
Sterimol/B4: 8.50663	Sterimol/L: 15.9345

Surface and Volume Properties
Accessible surface: 601.596	Positive charged surface: 431.645	Negative charged surface: 169.95	Volume: 346
Hydrophobic surface: 548.003	Hydrophilic surface: 53.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.