MMsINC Database Search


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MMsINC code: MMs00130064

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2c(cc1CC)cccc2

InChI:

InChI=1/C20H20N2OS/c1-2-16-12-17-10-6-7-11-18(17)22-20(16)24-14-19(23)21-13-15-8-4-3-5-9-15/h3-12H,2,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.862 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -5.92224	SlogP: 4.47207	Reactive groups: 0

Topological Properties
Globularity: 0.038131	Sterimol/B1: 2.55578	Sterimol/B2: 2.95107	Sterimol/B3: 4.4821
Sterimol/B4: 9.62278	Sterimol/L: 17.6923

Surface and Volume Properties
Accessible surface: 628.737	Positive charged surface: 375.433	Negative charged surface: 247.628	Volume: 333.875
Hydrophobic surface: 516.734	Hydrophilic surface: 112.003

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.