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MMsINC code: MMs01372012

Type: Neutral
Formula: C₂₂H₂₃N₃OS

SMILES:

S\1CCN(C(=O)CCCc2c3c([nH]c2)cccc3)/C/1=N/Cc1ccccc1

InChI:

InChI=1/C22H23N3OS/c26-21(12-6-9-18-16-23-20-11-5-4-10-19(18)20)25-13-14-27-22(25)24-15-17-7-2-1-3-8-17/h1-5,7-8,10-11,16,23H,6,9,12-15H2/b24-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3333 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -5.30674	SlogP: 4.88857	Reactive groups: 0

Topological Properties
Globularity: 0.0881306	Sterimol/B1: 2.38895	Sterimol/B2: 3.34693	Sterimol/B3: 4.58666
Sterimol/B4: 10.174	Sterimol/L: 16.9078

Surface and Volume Properties
Accessible surface: 659.357	Positive charged surface: 414.545	Negative charged surface: 240.731	Volume: 373.5
Hydrophobic surface: 534.549	Hydrophilic surface: 124.808

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.