MMsINC Database Search


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MMsINC code: MMs02283297

Type: Neutral
Formula: C₁₂H₁₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(OCC)ccn1)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.6893 kcal/mol

Physical Properties
Molecular Weight: 294.335 g/mol	logS: -2.96105	SlogP: 1.2583	Reactive groups: 0

Topological Properties
Globularity: 0.188842	Sterimol/B1: 2.81006	Sterimol/B2: 3.59443	Sterimol/B3: 5.29451
Sterimol/B4: 6.52776	Sterimol/L: 14.4001

Surface and Volume Properties
Accessible surface: 512.13	Positive charged surface: 328.374	Negative charged surface: 183.756	Volume: 255.25
Hydrophobic surface: 311.004	Hydrophilic surface: 201.126

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.