MMsINC Database Search


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MMsINC code: MMs01178173

Type: Neutral
Formula: C₂₅H₂₃N₃OS

SMILES:

S(CC(=O)N(C(C)c1ccccc1)Cc1cc2c(nc1)cccc2)c1ccncc1

InChI:

InChI=1/C25H23N3OS/c1-19(21-7-3-2-4-8-21)28(25(29)18-30-23-11-13-26-14-12-23)17-20-15-22-9-5-6-10-24(22)27-16-20/h2-16,19H,17-18H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.097 kcal/mol

Physical Properties
Molecular Weight: 413.545 g/mol	logS: -5.66627	SlogP: 5.8738	Reactive groups: 0

Topological Properties
Globularity: 0.199879	Sterimol/B1: 2.37211	Sterimol/B2: 3.54889	Sterimol/B3: 6.94218
Sterimol/B4: 8.95887	Sterimol/L: 16.5644

Surface and Volume Properties
Accessible surface: 650.52	Positive charged surface: 396.419	Negative charged surface: 251.471	Volume: 402.375
Hydrophobic surface: 539.009	Hydrophilic surface: 111.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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.