MMsINC Database Search


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MMsINC code: MMs00140861

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1Nc1nccc(c1)C)-c1ccc(O)cc1

InChI:

InChI=1/C15H13N3OS/c1-10-6-7-16-14(8-10)18-15-17-13(9-20-15)11-2-4-12(19)5-3-11/h2-9,19H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1356 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -4.03684	SlogP: 3.96272	Reactive groups: 0

Topological Properties
Globularity: 0.00397873	Sterimol/B1: 2.42522	Sterimol/B2: 2.52893	Sterimol/B3: 2.91904
Sterimol/B4: 5.51561	Sterimol/L: 17.736

Surface and Volume Properties
Accessible surface: 516.777	Positive charged surface: 307.786	Negative charged surface: 208.992	Volume: 263.875
Hydrophobic surface: 411.873	Hydrophilic surface: 104.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.