MMsINC Database Search


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MMsINC code: MMs01604653

Type: Neutral
Formula: C₂₂H₂₃N₃OS

SMILES:

S(C(C(=O)N1CCCC1)C)c1ncc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H23N3OS/c1-17(21(26)24-14-8-9-15-24)27-22-23-16-20(18-10-4-2-5-11-18)25(22)19-12-6-3-7-13-19/h2-7,10-13,16-17H,8-9,14-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.197 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -6.67146	SlogP: 4.6423	Reactive groups: 0

Topological Properties
Globularity: 0.0501703	Sterimol/B1: 2.33692	Sterimol/B2: 4.61874	Sterimol/B3: 5.51656
Sterimol/B4: 7.07338	Sterimol/L: 18.3163

Surface and Volume Properties
Accessible surface: 646.547	Positive charged surface: 415.162	Negative charged surface: 231.386	Volume: 369.375
Hydrophobic surface: 564.397	Hydrophilic surface: 82.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.