MMsINC Database Search


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MMsINC code: MMs00091455

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

s1cc(nc1Nc1ncccc1)-c1ccc(O)cc1O

InChI:

InChI=1/C14H11N3O2S/c18-9-4-5-10(12(19)7-9)11-8-20-14(16-11)17-13-3-1-2-6-15-13/h1-8,18-19H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6643 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -3.20097	SlogP: 3.3599	Reactive groups: 0

Topological Properties
Globularity: 0.0026122	Sterimol/B1: 2.17318	Sterimol/B2: 2.29221	Sterimol/B3: 3.05953
Sterimol/B4: 5.00495	Sterimol/L: 16.8239

Surface and Volume Properties
Accessible surface: 492.681	Positive charged surface: 293.201	Negative charged surface: 199.48	Volume: 253.375
Hydrophobic surface: 355.672	Hydrophilic surface: 137.009

Pharmacophoric Properties
Hydrogen bond donors: 3	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.