MMsINC Database Search


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MMsINC code: MMs00596056

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

S(CC(=O)NCCc1ccccc1)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C20H20N2OS/c1-15-13-20(22-18-10-6-5-9-17(15)18)24-14-19(23)21-12-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4433 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -5.78194	SlogP: 3.99419	Reactive groups: 0

Topological Properties
Globularity: 0.0226677	Sterimol/B1: 2.42464	Sterimol/B2: 3.61724	Sterimol/B3: 3.6209
Sterimol/B4: 7.58257	Sterimol/L: 20.156

Surface and Volume Properties
Accessible surface: 630.635	Positive charged surface: 365.077	Negative charged surface: 260.248	Volume: 335.625
Hydrophobic surface: 529.44	Hydrophilic surface: 101.195

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.