MMsINC Database Search


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MMsINC code: MMs00280926

Type: Neutral
Formula: C₁₄H₁₆N₆O₂S

SMILES:

S(CCOc1ccccc1OC)c1[nH]c2nc(nc(N)c2n1)N

InChI:

InChI=1/C14H16N6O2S/c1-21-8-4-2-3-5-9(8)22-6-7-23-14-17-10-11(15)18-13(16)19-12(10)20-14/h2-5H,6-7H2,1H3,(H5,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8536 kcal/mol

Physical Properties
Molecular Weight: 332.388 g/mol	logS: -5.34494	SlogP: 1.697	Reactive groups: 0

Topological Properties
Globularity: 0.00497219	Sterimol/B1: 2.37679	Sterimol/B2: 2.37845	Sterimol/B3: 2.46184
Sterimol/B4: 7.44022	Sterimol/L: 19.106

Surface and Volume Properties
Accessible surface: 598.341	Positive charged surface: 433.778	Negative charged surface: 164.563	Volume: 297.625
Hydrophobic surface: 311.143	Hydrophilic surface: 287.198

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.