MMsINC Database Search


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MMsINC code: MMs02671745

Type: Neutral
Formula: C₁₂H₁₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ncc1OC)C)c1ccc(N)cc1

InChI:

InChI=1/C12H14N4O3S/c1-8-14-7-11(19-2)12(15-8)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1648 kcal/mol

Physical Properties
Molecular Weight: 294.335 g/mol	logS: -2.02439	SlogP: 1.17662	Reactive groups: 0

Topological Properties
Globularity: 0.165118	Sterimol/B1: 2.31163	Sterimol/B2: 4.0974	Sterimol/B3: 4.30084
Sterimol/B4: 7.833	Sterimol/L: 13.4617

Surface and Volume Properties
Accessible surface: 486.504	Positive charged surface: 320.043	Negative charged surface: 166.462	Volume: 254.5
Hydrophobic surface: 309.769	Hydrophilic surface: 176.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.