MMsINC Database Search


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MMsINC code: MMs03118995

Type: Neutral
Formula: C₁₆H₁₁N₃O₂S

SMILES:

S1(=O)(=O)Nc2c3c(c4Nc5c(Nc4c2)cccc5)cccc13

InChI:

InChI=1/C16H11N3O2S/c20-22(21)14-7-3-4-9-15(14)12(19-22)8-13-16(9)18-11-6-2-1-5-10(11)17-13/h1-8,17-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3804 kcal/mol

Physical Properties
Molecular Weight: 309.349 g/mol	logS: -4.87424	SlogP: 3.7546	Reactive groups: 0

Topological Properties
Globularity: 0.0128318	Sterimol/B1: 3.06033	Sterimol/B2: 3.06205	Sterimol/B3: 4.02233
Sterimol/B4: 5.60731	Sterimol/L: 14.6226

Surface and Volume Properties
Accessible surface: 487.02	Positive charged surface: 245.059	Negative charged surface: 231.868	Volume: 260.5
Hydrophobic surface: 344.53	Hydrophilic surface: 142.49

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