MMsINC Database Search


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MMsINC code: MMs03884763

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c(ccc1C(=O)Nc1cc(ccc1C)C)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C22H21N3OS/c1-4-25-18-8-6-5-7-16(18)23-21(25)19-11-12-20(27-19)22(26)24-17-13-14(2)9-10-15(17)3/h5-13H,4H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4624 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -7.09131	SlogP: 5.92024	Reactive groups: 0

Topological Properties
Globularity: 0.0366218	Sterimol/B1: 1.97343	Sterimol/B2: 3.15277	Sterimol/B3: 5.49218
Sterimol/B4: 6.5097	Sterimol/L: 19.6684

Surface and Volume Properties
Accessible surface: 654.586	Positive charged surface: 377.701	Negative charged surface: 276.885	Volume: 366.625
Hydrophobic surface: 580.236	Hydrophilic surface: 74.35

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.