MMsINC Database Search


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MMsINC code: MMs02647300

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

S=C(Nc1ccccc1C)N(Cc1cccnc1)Cc1occc1

InChI:

InChI=1/C19H19N3OS/c1-15-6-2-3-9-18(15)21-19(24)22(14-17-8-5-11-23-17)13-16-7-4-10-20-12-16/h2-12H,13-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.335 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -4.96548	SlogP: 4.91502	Reactive groups: 0

Topological Properties
Globularity: 0.186276	Sterimol/B1: 2.05872	Sterimol/B2: 4.90672	Sterimol/B3: 6.53814
Sterimol/B4: 8.14293	Sterimol/L: 14.3082

Surface and Volume Properties
Accessible surface: 583.286	Positive charged surface: 336	Negative charged surface: 247.286	Volume: 329.5
Hydrophobic surface: 511.442	Hydrophilic surface: 71.844

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.