MMsINC Database Search


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MMsINC code: MMs02309431

Type: Neutral
Formula: C₁₁H₁₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(cnc1)C)c1ccc(N)cc1

InChI:

InChI=1/C11H12N4O2S/c1-8-6-13-7-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0948 kcal/mol

Physical Properties
Molecular Weight: 264.309 g/mol	logS: -0.87597	SlogP: 1.16802	Reactive groups: 0

Topological Properties
Globularity: 0.14906	Sterimol/B1: 2.51013	Sterimol/B2: 3.11866	Sterimol/B3: 4.90716
Sterimol/B4: 6.26513	Sterimol/L: 13.2611

Surface and Volume Properties
Accessible surface: 454.601	Positive charged surface: 275.627	Negative charged surface: 178.974	Volume: 226.75
Hydrophobic surface: 271.204	Hydrophilic surface: 183.397

Pharmacophoric Properties
Hydrogen bond donors: 2	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.