MMsINC Database Search


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MMsINC code: MMs01586502

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(CC(=O)NCC(C)C)C1=Nc2c(cccc2)C(=O)N1c1c(cccc1C)C

InChI:

InChI=1/C22H25N3O2S/c1-14(2)12-23-19(26)13-28-22-24-18-11-6-5-10-17(18)21(27)25(22)20-15(3)8-7-9-16(20)4/h5-11,14H,12-13H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6132 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -6.18142	SlogP: 4.45674	Reactive groups: 0

Topological Properties
Globularity: 0.0957107	Sterimol/B1: 2.23935	Sterimol/B2: 5.25851	Sterimol/B3: 7.28896
Sterimol/B4: 8.89946	Sterimol/L: 16.7847

Surface and Volume Properties
Accessible surface: 686.064	Positive charged surface: 424.816	Negative charged surface: 261.248	Volume: 388.375
Hydrophobic surface: 563.481	Hydrophilic surface: 122.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.