MMsINC Database Search


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MMsINC code: MMs01364236

Type: Neutral
Formula: C₂₀H₁₇N₃S

SMILES:

s1cccc1-c1n[nH]c(-c2ccccc2)c1CNc1ccccc1

InChI:

InChI=1/C20H17N3S/c1-3-8-15(9-4-1)19-17(14-21-16-10-5-2-6-11-16)20(23-22-19)18-12-7-13-24-18/h1-13,21H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5356 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -5.79819	SlogP: 5.6837	Reactive groups: 0

Topological Properties
Globularity: 0.121218	Sterimol/B1: 3.64047	Sterimol/B2: 3.92052	Sterimol/B3: 5.78087
Sterimol/B4: 7.02735	Sterimol/L: 14.4567

Surface and Volume Properties
Accessible surface: 583.626	Positive charged surface: 302.448	Negative charged surface: 281.178	Volume: 323.375
Hydrophobic surface: 509.719	Hydrophilic surface: 73.907

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

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Ions/Tautomers related molecules: no related molecules available.