MMsINC Database Search


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MMsINC code: MMs01509923

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

S(CC(=O)N1c2c(CC1C)cccc2)c1nnc(n1CC=C)-c1ccccc1

InChI:

InChI=1/C22H22N4OS/c1-3-13-25-21(17-9-5-4-6-10-17)23-24-22(25)28-15-20(27)26-16(2)14-18-11-7-8-12-19(18)26/h3-12,16H,1,13-15H2,2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.063 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -7.08394	SlogP: 4.46737	Reactive groups: 0

Topological Properties
Globularity: 0.0214635	Sterimol/B1: 2.70155	Sterimol/B2: 2.73883	Sterimol/B3: 3.50272
Sterimol/B4: 8.21695	Sterimol/L: 18.4016

Surface and Volume Properties
Accessible surface: 660.261	Positive charged surface: 372.992	Negative charged surface: 287.27	Volume: 376.625
Hydrophobic surface: 499.62	Hydrophilic surface: 160.641

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.