MMsINC Database Search


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MMsINC code: MMs01694567

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1ccc(-c2ccccc2)c1C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H21N3OS/c1-14(2)19(21-23-17-10-6-7-11-18(17)24-21)25-22(26)20-16(12-13-27-20)15-8-4-3-5-9-15/h3-14,19H,1-2H3,(H,23,24)(H,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1038 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.51423	SlogP: 5.514	Reactive groups: 0

Topological Properties
Globularity: 0.0901828	Sterimol/B1: 2.27136	Sterimol/B2: 4.04043	Sterimol/B3: 6.36006
Sterimol/B4: 7.20288	Sterimol/L: 17.3428

Surface and Volume Properties
Accessible surface: 639.825	Positive charged surface: 346.616	Negative charged surface: 293.209	Volume: 363.25
Hydrophobic surface: 563.421	Hydrophilic surface: 76.404

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.