MMsINC Database Search


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MMsINC code: MMs02612163

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S

SMILES:

S(=O)(=O)(C)c1cnc(nc1-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C16H13N3O2S/c1-22(20,21)14-11-18-16(13-9-5-6-10-17-13)19-15(14)12-7-3-2-4-8-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2634 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -4.21993	SlogP: 2.6091	Reactive groups: 0

Topological Properties
Globularity: 0.077515	Sterimol/B1: 2.32051	Sterimol/B2: 3.70541	Sterimol/B3: 4.89823
Sterimol/B4: 6.34991	Sterimol/L: 14.2892

Surface and Volume Properties
Accessible surface: 521.099	Positive charged surface: 311.518	Negative charged surface: 207.634	Volume: 278.875
Hydrophobic surface: 425.871	Hydrophilic surface: 95.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.