MMsINC Database Search


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MMsINC code: MMs02763896

Type: Neutral
Formula: C₂₀H₁₇N₃S₂

SMILES:

s1cccc1CSc1nc(c2c(CCCC2)c1C#N)-c1ncccc1

InChI:

InChI=1/C20H17N3S2/c21-12-17-15-7-1-2-8-16(15)19(18-9-3-4-10-22-18)23-20(17)25-13-14-6-5-11-24-14/h3-6,9-11H,1-2,7-8,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6359 kcal/mol

Physical Properties
Molecular Weight: 363.509 g/mol	logS: -6.05353	SlogP: 5.51422	Reactive groups: 0

Topological Properties
Globularity: 0.0409535	Sterimol/B1: 2.88627	Sterimol/B2: 2.9001	Sterimol/B3: 4.3328
Sterimol/B4: 10.79	Sterimol/L: 16.403

Surface and Volume Properties
Accessible surface: 611.225	Positive charged surface: 345.686	Negative charged surface: 265.539	Volume: 341.375
Hydrophobic surface: 496.088	Hydrophilic surface: 115.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.