MMsINC Database Search


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MMsINC code: MMs01222869

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

s1ccnc1NC(c1ccc2c(nccc2)c1O)c1ccccc1O

InChI:

InChI=1/C19H15N3O2S/c23-15-6-2-1-5-13(15)17(22-19-21-10-11-25-19)14-8-7-12-4-3-9-20-16(12)18(14)24/h1-11,17,23-24H,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.893 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -4.05315	SlogP: 4.3995	Reactive groups: 0

Topological Properties
Globularity: 0.1982	Sterimol/B1: 2.48053	Sterimol/B2: 3.53622	Sterimol/B3: 5.93956
Sterimol/B4: 7.49279	Sterimol/L: 15.4163

Surface and Volume Properties
Accessible surface: 573.13	Positive charged surface: 338.8	Negative charged surface: 228.396	Volume: 320.125
Hydrophobic surface: 464.307	Hydrophilic surface: 108.823

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.