MMsINC Database Search


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MMsINC code: MMs01858171

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1ccccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H19N3OS/c1-14-8-10-17(11-9-14)24-21-18(15(2)23-24)12-19(26-21)20(25)22-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6364 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -6.65798	SlogP: 4.90024	Reactive groups: 0

Topological Properties
Globularity: 0.0419793	Sterimol/B1: 2.2652	Sterimol/B2: 3.54927	Sterimol/B3: 3.73562
Sterimol/B4: 10.783	Sterimol/L: 16.2347

Surface and Volume Properties
Accessible surface: 659.376	Positive charged surface: 349.804	Negative charged surface: 303.314	Volume: 351.75
Hydrophobic surface: 597.517	Hydrophilic surface: 61.859

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.