MMsINC Database Search


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MMsINC code: MMs00291027

Type: Neutral
Formula: C₁₄H₁₄N₄O₂S

SMILES:

S(CCOc1ccc(OC)cc1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C14H14N4O2S/c1-19-10-2-4-11(5-3-10)20-6-7-21-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.944 kcal/mol

Physical Properties
Molecular Weight: 302.358 g/mol	logS: -4.6997	SlogP: 2.5326	Reactive groups: 0

Topological Properties
Globularity: 0.00563645	Sterimol/B1: 2.37516	Sterimol/B2: 2.37847	Sterimol/B3: 3.12615
Sterimol/B4: 5.95935	Sterimol/L: 19.0103

Surface and Volume Properties
Accessible surface: 551.021	Positive charged surface: 401.745	Negative charged surface: 149.277	Volume: 276
Hydrophobic surface: 388.218	Hydrophilic surface: 162.803

Pharmacophoric Properties
Hydrogen bond donors: 3	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.