MMsINC Database Search


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MMsINC code: MMs00909491

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S(CCc1ncccc1)CCC(=O)Nc1cccnc1

InChI:

InChI=1/C15H17N3OS/c19-15(18-14-5-3-8-16-12-14)7-11-20-10-6-13-4-1-2-9-17-13/h1-5,8-9,12H,6-7,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5555 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -1.92678	SlogP: 2.78107	Reactive groups: 0

Topological Properties
Globularity: 0.0221228	Sterimol/B1: 2.19788	Sterimol/B2: 3.94803	Sterimol/B3: 4.05359
Sterimol/B4: 4.1187	Sterimol/L: 19.0839

Surface and Volume Properties
Accessible surface: 564.762	Positive charged surface: 396.474	Negative charged surface: 168.289	Volume: 281.625
Hydrophobic surface: 468.92	Hydrophilic surface: 95.842

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.