MMsINC Database Search


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MMsINC code: MMs01458340

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(CC(=O)NC(C)(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1C)C

InChI:

InChI=1/C22H25N3O2S/c1-14-10-11-18(15(2)12-14)25-20(27)16-8-6-7-9-17(16)23-21(25)28-13-19(26)24-22(3,4)5/h6-12H,13H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.233 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -6.74575	SlogP: 4.59924	Reactive groups: 0

Topological Properties
Globularity: 0.0881638	Sterimol/B1: 2.00729	Sterimol/B2: 3.57639	Sterimol/B3: 4.85273
Sterimol/B4: 13.1191	Sterimol/L: 15.6322

Surface and Volume Properties
Accessible surface: 683.204	Positive charged surface: 422.751	Negative charged surface: 260.453	Volume: 388.5
Hydrophobic surface: 554.933	Hydrophilic surface: 128.271

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.