MMsINC Database Search


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MMsINC code: MMs00166487

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H14N4O2S/c1-21-11-5-2-4-10(8-11)17-13(20)9-22-15-18-12-6-3-7-16-14(12)19-15/h2-8H,9H2,1H3,(H,17,20)(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2818 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -5.45345	SlogP: 2.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0100642	Sterimol/B1: 2.24514	Sterimol/B2: 3.01988	Sterimol/B3: 3.15679
Sterimol/B4: 5.09688	Sterimol/L: 20.0455

Surface and Volume Properties
Accessible surface: 559.708	Positive charged surface: 367.294	Negative charged surface: 192.414	Volume: 282.625
Hydrophobic surface: 397.433	Hydrophilic surface: 162.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.