MMsINC Database Search


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MMsINC code: MMs03097679

Type: Neutral
Formula: C₁₁H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)N(C)C

InChI:

InChI=1/C11H13N3O2S/c1-14(2)17(15,16)13-10-7-9-5-3-4-6-11(9)12-8-10/h3-8,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3873 kcal/mol

Physical Properties
Molecular Weight: 251.31 g/mol	logS: -1.58427	SlogP: 1.4531	Reactive groups: 0

Topological Properties
Globularity: 0.157537	Sterimol/B1: 2.4184	Sterimol/B2: 2.75626	Sterimol/B3: 5.0612
Sterimol/B4: 5.14464	Sterimol/L: 12.8943

Surface and Volume Properties
Accessible surface: 441.162	Positive charged surface: 287.059	Negative charged surface: 149.922	Volume: 222.875
Hydrophobic surface: 340.59	Hydrophilic surface: 100.572

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.