MMsINC Database Search


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MMsINC code: MMs01975870

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1cc(c2c1ncnc2Nc1cc(O)ccc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H15N3OS/c1-12-5-7-13(8-6-12)16-10-24-19-17(16)18(20-11-21-19)22-14-3-2-4-15(23)9-14/h2-11,23H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7762 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -7.0226	SlogP: 5.11592	Reactive groups: 0

Topological Properties
Globularity: 0.0884528	Sterimol/B1: 2.89742	Sterimol/B2: 3.23564	Sterimol/B3: 3.53346
Sterimol/B4: 10.0501	Sterimol/L: 12.6078

Surface and Volume Properties
Accessible surface: 550.478	Positive charged surface: 307.419	Negative charged surface: 238.812	Volume: 311.25
Hydrophobic surface: 431.66	Hydrophilic surface: 118.818

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.