MMsINC Database Search


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MMsINC code: MMs02524530

Type: Neutral
Formula: C₁₁H₁₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccccc1

InChI:

InChI=1/C11H11N3O2S/c1-9-7-8-12-11(13-9)14-17(15,16)10-5-3-2-4-6-10/h2-8H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.9096 kcal/mol

Physical Properties
Molecular Weight: 249.294 g/mol	logS: -2.86471	SlogP: 1.58582	Reactive groups: 0

Topological Properties
Globularity: 0.185164	Sterimol/B1: 2.41773	Sterimol/B2: 4.19609	Sterimol/B3: 4.93537
Sterimol/B4: 5.60545	Sterimol/L: 12.3059

Surface and Volume Properties
Accessible surface: 439.721	Positive charged surface: 250.205	Negative charged surface: 189.516	Volume: 218.5
Hydrophobic surface: 333.145	Hydrophilic surface: 106.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.