MMsINC Database Search


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MMsINC code: MMs00800001

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S(CCCCN1C=Nc2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2OS/c1-15-8-10-16(11-9-15)23-13-5-4-12-21-14-20-18-7-3-2-6-17(18)19(21)22/h2-3,6-11,14H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0264 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -5.67494	SlogP: 4.68312	Reactive groups: 0

Topological Properties
Globularity: 0.0405998	Sterimol/B1: 2.47685	Sterimol/B2: 3.5396	Sterimol/B3: 4.19864
Sterimol/B4: 6.24231	Sterimol/L: 19.6352

Surface and Volume Properties
Accessible surface: 606.189	Positive charged surface: 365.81	Negative charged surface: 240.379	Volume: 320.375
Hydrophobic surface: 506.775	Hydrophilic surface: 99.414

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.