MMsINC Database Search


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MMsINC code: MMs00523492

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)N1CCCCC1

InChI:

InChI=1/C14H17N3O2S/c18-20(19,17-8-4-1-5-9-17)16-13-10-12-6-2-3-7-14(12)15-11-13/h2-3,6-7,10-11,16H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1011 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -2.33842	SlogP: 2.3774	Reactive groups: 0

Topological Properties
Globularity: 0.168483	Sterimol/B1: 2.7105	Sterimol/B2: 3.35615	Sterimol/B3: 5.32526
Sterimol/B4: 5.43635	Sterimol/L: 13.5731

Surface and Volume Properties
Accessible surface: 488.762	Positive charged surface: 314.972	Negative charged surface: 169.691	Volume: 263.875
Hydrophobic surface: 391.822	Hydrophilic surface: 96.94

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.