MMsINC Database Search


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MMsINC code: MMs02595960

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

S\1\C(=C/c2c3c(n(c2)C)cccc3)\C(=O)N/C/1=N/c1ccc(cc1)C

InChI:

InChI=1/C20H17N3OS/c1-13-7-9-15(10-8-13)21-20-22-19(24)18(25-20)11-14-12-23(2)17-6-4-3-5-16(14)17/h3-12H,1-2H3,(H,21,22,24)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8461 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -5.66712	SlogP: 4.73752	Reactive groups: 0

Topological Properties
Globularity: 0.0216605	Sterimol/B1: 2.46505	Sterimol/B2: 3.80223	Sterimol/B3: 3.96021
Sterimol/B4: 6.07478	Sterimol/L: 18.7171

Surface and Volume Properties
Accessible surface: 605.055	Positive charged surface: 357.58	Negative charged surface: 241.938	Volume: 331.25
Hydrophobic surface: 489.556	Hydrophilic surface: 115.499

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.