MMsINC Database Search


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MMsINC code: MMs02107646

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1N)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H13N3O2S/c17-15-14(22(20,21)13-9-5-2-6-10-13)11-18-16(19-15)12-7-3-1-4-8-12/h1-11H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.806 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -4.97009	SlogP: 2.5586	Reactive groups: 0

Topological Properties
Globularity: 0.0965814	Sterimol/B1: 3.45091	Sterimol/B2: 3.5601	Sterimol/B3: 4.76891
Sterimol/B4: 5.29052	Sterimol/L: 15.5149

Surface and Volume Properties
Accessible surface: 525.878	Positive charged surface: 277.478	Negative charged surface: 243.1	Volume: 278
Hydrophobic surface: 400.257	Hydrophilic surface: 125.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.