MMsINC Database Search


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MMsINC code: MMs00968003

Type: Neutral
Formula: C₂₀H₂₄N₂OS

SMILES:

S(CC(=O)N1CCCCC1)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C20H24N2OS/c23-19(22-12-6-1-7-13-22)14-24-20-15-8-2-4-10-17(15)21-18-11-5-3-9-16(18)20/h2,4,8,10H,1,3,5-7,9,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7704 kcal/mol

Physical Properties
Molecular Weight: 340.491 g/mol	logS: -4.90436	SlogP: 4.21814	Reactive groups: 0

Topological Properties
Globularity: 0.0908839	Sterimol/B1: 2.73096	Sterimol/B2: 3.51805	Sterimol/B3: 4.75251
Sterimol/B4: 9.61399	Sterimol/L: 15.2583

Surface and Volume Properties
Accessible surface: 597.304	Positive charged surface: 415.311	Negative charged surface: 177.872	Volume: 336.625
Hydrophobic surface: 528.709	Hydrophilic surface: 68.595

Pharmacophoric Properties
Hydrogen bond donors: 0	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.