MMsINC Database Search


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MMsINC code: MMs01491384

Type: Neutral
Formula: C₂₀H₁₉N₃OS

SMILES:

S(CC(=O)NC(c1ccccc1)c1ccccc1)c1nc(ccn1)C

InChI:

InChI=1/C20H19N3OS/c1-15-12-13-21-20(22-15)25-14-18(24)23-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1719 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -5.93264	SlogP: 3.87842	Reactive groups: 0

Topological Properties
Globularity: 0.0785062	Sterimol/B1: 3.09273	Sterimol/B2: 5.04347	Sterimol/B3: 5.58182
Sterimol/B4: 5.85503	Sterimol/L: 17.4409

Surface and Volume Properties
Accessible surface: 639.417	Positive charged surface: 374.569	Negative charged surface: 264.848	Volume: 339.75
Hydrophobic surface: 545.262	Hydrophilic surface: 94.155

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

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Ions/Tautomers related molecules: no related molecules available.