MMsINC Database Search


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MMsINC code: MMs00212022

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1c2nc3cc(ccc3cc2c(N)c1C(=O)Nc1cccc(C)c1C)C

InChI:

InChI=1/C21H19N3OS/c1-11-7-8-14-10-15-18(22)19(26-21(15)24-17(14)9-11)20(25)23-16-6-4-5-12(2)13(16)3/h4-10H,22H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.804 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -7.19045	SlogP: 5.20926	Reactive groups: 0

Topological Properties
Globularity: 0.00969766	Sterimol/B1: 2.53476	Sterimol/B2: 2.59912	Sterimol/B3: 3.09271
Sterimol/B4: 6.34961	Sterimol/L: 19.9408

Surface and Volume Properties
Accessible surface: 616.087	Positive charged surface: 337.374	Negative charged surface: 268.641	Volume: 342.875
Hydrophobic surface: 518.346	Hydrophilic surface: 97.741

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.