MMsINC Database Search


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MMsINC code: MMs01860831

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1ccccc1)C)-c1ccccc1C

InChI:

InChI=1/C21H19N3OS/c1-14-8-6-7-11-18(14)24-21-17(15(2)23-24)12-19(26-21)20(25)22-13-16-9-4-3-5-10-16/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)=96.853 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -6.34453	SlogP: 4.90024	Reactive groups: 0

Topological Properties
Globularity: 0.0597286	Sterimol/B1: 2.43399	Sterimol/B2: 4.88151	Sterimol/B3: 5.73086
Sterimol/B4: 6.5001	Sterimol/L: 16.2156

Surface and Volume Properties
Accessible surface: 651.836	Positive charged surface: 345.829	Negative charged surface: 300.08	Volume: 349.25
Hydrophobic surface: 595.277	Hydrophilic surface: 56.559

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.