MMsINC Database Search


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MMsINC code: MMs01115968

Type: Neutral
Formula: C₂₂H₁₇N₃OS

SMILES:

s1ccc(C)c1C1Nc2nc3c(cc2C(=O)N1c1ccccc1)cccc3

InChI:

InChI=1/C22H17N3OS/c1-14-11-12-27-19(14)21-24-20-17(13-15-7-5-6-10-18(15)23-20)22(26)25(21)16-8-3-2-4-9-16/h2-13,21H,1H3,(H,23,24)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.324 kcal/mol

Physical Properties
Molecular Weight: 371.464 g/mol	logS: -5.70975	SlogP: 5.47132	Reactive groups: 0

Topological Properties
Globularity: 0.147663	Sterimol/B1: 2.87963	Sterimol/B2: 2.92791	Sterimol/B3: 5.60825
Sterimol/B4: 7.65809	Sterimol/L: 16.3707

Surface and Volume Properties
Accessible surface: 588.804	Positive charged surface: 306.977	Negative charged surface: 275.852	Volume: 345.125
Hydrophobic surface: 525.916	Hydrophilic surface: 62.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.