MMsINC Database Search


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MMsINC code: MMs03883804

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c(ccc1C(=O)N(CC)c1cc(ccc1)C)-c1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.453 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.82485	SlogP: 5.63612	Reactive groups: 0

Topological Properties
Globularity: 0.0162189	Sterimol/B1: 2.32176	Sterimol/B2: 2.50419	Sterimol/B3: 3.38697
Sterimol/B4: 6.82826	Sterimol/L: 19.7388

Surface and Volume Properties
Accessible surface: 620.779	Positive charged surface: 368.99	Negative charged surface: 251.789	Volume: 361.375
Hydrophobic surface: 559.83	Hydrophilic surface: 60.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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.