MMsINC Database Search


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MMsINC code: MMs00280967

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(CCC(=O)Nc1ccc(OCCCC)cc1)c1nccn1C

InChI:

InChI=1/C17H23N3O2S/c1-3-4-12-22-15-7-5-14(6-8-15)19-16(21)9-13-23-17-18-10-11-20(17)2/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7627 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -4.47918	SlogP: 4.0791	Reactive groups: 0

Topological Properties
Globularity: 0.0121306	Sterimol/B1: 2.71355	Sterimol/B2: 3.42192	Sterimol/B3: 4.2189
Sterimol/B4: 4.88372	Sterimol/L: 22.9945

Surface and Volume Properties
Accessible surface: 654.845	Positive charged surface: 477.598	Negative charged surface: 177.247	Volume: 329.375
Hydrophobic surface: 514.576	Hydrophilic surface: 140.269

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.