MMsINC Database Search


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MMsINC code: MMs03681863

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)-c1ccccc1)C)CC

InChI:

InChI=1/C12H15N3O2S/c1-3-18(16,17)14-12-9-11(13-15(12)2)10-7-5-4-6-8-10/h4-9,14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4485 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -2.58656	SlogP: 2.2079	Reactive groups: 0

Topological Properties
Globularity: 0.0479723	Sterimol/B1: 2.08423	Sterimol/B2: 2.54572	Sterimol/B3: 4.17987
Sterimol/B4: 8.72486	Sterimol/L: 13.5137

Surface and Volume Properties
Accessible surface: 492.092	Positive charged surface: 285.23	Negative charged surface: 206.862	Volume: 242.75
Hydrophobic surface: 370.436	Hydrophilic surface: 121.656

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.