MMsINC Database Search


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MMsINC code: MMs00316213

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S(CC(=O)N(CC)CC)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C18H25N3O2S/c1-4-7-12-21-17(23)14-10-8-9-11-15(14)19-18(21)24-13-16(22)20(5-2)6-3/h8-11H,4-7,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.637 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -4.8985	SlogP: 3.5316	Reactive groups: 0

Topological Properties
Globularity: 0.0592259	Sterimol/B1: 2.43574	Sterimol/B2: 2.48876	Sterimol/B3: 4.10964
Sterimol/B4: 11.7138	Sterimol/L: 14.1917

Surface and Volume Properties
Accessible surface: 632.943	Positive charged surface: 422.979	Negative charged surface: 209.964	Volume: 346.875
Hydrophobic surface: 481.962	Hydrophilic surface: 150.981

Pharmacophoric Properties
Hydrogen bond donors: 0	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.