MMsINC Database Search


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MMsINC code: MMs01276859

Type: Neutral
Formula: C₂₃H₂₅N₃OS

SMILES:

S\1CC(N(C(=O)CCc2c3c([nH]c2)cccc3)/C/1=N/Cc1ccccc1)(C)C

InChI:

InChI=1/C23H25N3OS/c1-23(2)16-28-22(25-14-17-8-4-3-5-9-17)26(23)21(27)13-12-18-15-24-20-11-7-6-10-19(18)20/h3-11,15,24H,12-14,16H2,1-2H3/b25-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.79 kcal/mol

Physical Properties
Molecular Weight: 391.539 g/mol	logS: -5.75939	SlogP: 5.27707	Reactive groups: 0

Topological Properties
Globularity: 0.154283	Sterimol/B1: 2.35084	Sterimol/B2: 4.10007	Sterimol/B3: 5.7873
Sterimol/B4: 7.45604	Sterimol/L: 16.279

Surface and Volume Properties
Accessible surface: 655.197	Positive charged surface: 371.441	Negative charged surface: 279.962	Volume: 385.125
Hydrophobic surface: 501.75	Hydrophilic surface: 153.447

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.