MMsINC Database Search


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MMsINC code: MMs02186882

Type: Neutral
Formula: C₁₅H₁₂N₄O₂S

SMILES:

s1c2c(nc1/C(=N\Nc1ccc(O)cc1)/C(=O)N)cccc2

InChI:

InChI=1/C15H12N4O2S/c16-14(21)13(19-18-9-5-7-10(20)8-6-9)15-17-11-3-1-2-4-12(11)22-15/h1-8,18,20H,(H2,16,21)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0499 kcal/mol

Physical Properties
Molecular Weight: 312.353 g/mol	logS: -3.73925	SlogP: 2.3034	Reactive groups: 0

Topological Properties
Globularity: 0.0134992	Sterimol/B1: 2.47152	Sterimol/B2: 2.92087	Sterimol/B3: 3.21823
Sterimol/B4: 8.02457	Sterimol/L: 16.6029

Surface and Volume Properties
Accessible surface: 548.114	Positive charged surface: 296.602	Negative charged surface: 251.513	Volume: 275.5
Hydrophobic surface: 358.043	Hydrophilic surface: 190.071

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.