MMsINC Database Search


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MMsINC code: MMs02040040

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

S(CC)c1ccccc1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3OS/c1-2-27-20-10-6-3-7-17(20)22(26)23-16-13-11-15(12-14-16)21-24-18-8-4-5-9-19(18)25-21/h3-14H,2H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.028 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -7.80884	SlogP: 5.5942	Reactive groups: 0

Topological Properties
Globularity: 0.0137734	Sterimol/B1: 1.98915	Sterimol/B2: 2.43806	Sterimol/B3: 3.28812
Sterimol/B4: 9.18373	Sterimol/L: 19.9976

Surface and Volume Properties
Accessible surface: 661.889	Positive charged surface: 381.388	Negative charged surface: 280.501	Volume: 356.625
Hydrophobic surface: 554.047	Hydrophilic surface: 107.842

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.