MMsINC Database Search


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MMsINC code: MMs00713498

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S(CC(=O)N1CCCc2c1cccc2)C=1NC(=O)C=CN=1

InChI:

InChI=1/C15H15N3O2S/c19-13-7-8-16-15(17-13)21-10-14(20)18-9-3-5-11-4-1-2-6-12(11)18/h1-2,4,6-8H,3,5,9-10H2,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7156 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -3.99052	SlogP: 1.69847	Reactive groups: 0

Topological Properties
Globularity: 0.0156943	Sterimol/B1: 2.72268	Sterimol/B2: 3.17866	Sterimol/B3: 3.40737
Sterimol/B4: 6.29926	Sterimol/L: 16.6575

Surface and Volume Properties
Accessible surface: 520.563	Positive charged surface: 325.713	Negative charged surface: 194.85	Volume: 272
Hydrophobic surface: 374.561	Hydrophilic surface: 146.002

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.