MMsINC Database Search


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MMsINC code: MMs00893389

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ncn(c1)C

InChI:

InChI=1/C12H13N3O2S/c1-14-8-12(13-9-14)18(16,17)15-7-6-10-4-2-3-5-11(10)15/h2-5,8-9H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.638 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -2.11566	SlogP: 1.53067	Reactive groups: 0

Topological Properties
Globularity: 0.130042	Sterimol/B1: 3.18507	Sterimol/B2: 4.21818	Sterimol/B3: 4.78675
Sterimol/B4: 5.05939	Sterimol/L: 13.3522

Surface and Volume Properties
Accessible surface: 467.579	Positive charged surface: 312.058	Negative charged surface: 155.52	Volume: 234.875
Hydrophobic surface: 388.851	Hydrophilic surface: 78.728

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.