MMsINC Database Search


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MMsINC code: MMs01472746

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S(CC(=O)NC(C)(C)C)C1=Nc2c(cccc2)C(=O)N1CC(C)C

InChI:

InChI=1/C18H25N3O2S/c1-12(2)10-21-16(23)13-8-6-7-9-14(13)19-17(21)24-11-15(22)20-18(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0323 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -5.01825	SlogP: 3.4338	Reactive groups: 0

Topological Properties
Globularity: 0.054321	Sterimol/B1: 2.41099	Sterimol/B2: 3.82987	Sterimol/B3: 4.84797
Sterimol/B4: 9.26118	Sterimol/L: 15.9541

Surface and Volume Properties
Accessible surface: 612.131	Positive charged surface: 405.182	Negative charged surface: 206.949	Volume: 340.375
Hydrophobic surface: 446.536	Hydrophilic surface: 165.595

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.