MMsINC Database Search


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MMsINC code: MMs01222868

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.004 kcal/mol

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

Topological Properties
Globularity: 0.224253	Sterimol/B1: 4.01333	Sterimol/B2: 4.452	Sterimol/B3: 4.75119
Sterimol/B4: 7.39652	Sterimol/L: 14.1441

Surface and Volume Properties
Accessible surface: 541.206	Positive charged surface: 343.188	Negative charged surface: 193.279	Volume: 310.875
Hydrophobic surface: 416.869	Hydrophilic surface: 124.337

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.