MMsINC Database Search


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MMsINC code: MMs02016054

Type: Neutral
Formula: C₁₉H₁₅N₅O₂S

SMILES:

S(CC(=O)c1ccccc1)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C19H15N5O2S/c1-26-15-9-7-14(8-10-15)24-18-17(22-23-24)19(21-12-20-18)27-11-16(25)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.059 kcal/mol

Physical Properties
Molecular Weight: 377.428 g/mol	logS: -6.02418	SlogP: 3.1941	Reactive groups: 0

Topological Properties
Globularity: 0.00708534	Sterimol/B1: 2.54578	Sterimol/B2: 2.77691	Sterimol/B3: 2.93505
Sterimol/B4: 6.12569	Sterimol/L: 21.8146

Surface and Volume Properties
Accessible surface: 636.518	Positive charged surface: 368.265	Negative charged surface: 268.253	Volume: 340
Hydrophobic surface: 460.962	Hydrophilic surface: 175.556

Pharmacophoric Properties
Hydrogen bond donors: 0	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.