MMsINC Database Search


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MMsINC code: MMs02098970

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(ncc1)-c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C16H14N4O2S/c1-12-4-6-14(7-5-12)23(21,22)20-15-8-10-18-16(19-15)13-3-2-9-17-11-13/h2-11H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8504 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -4.16228	SlogP: 2.64782	Reactive groups: 0

Topological Properties
Globularity: 0.194216	Sterimol/B1: 2.12562	Sterimol/B2: 2.98716	Sterimol/B3: 5.66374
Sterimol/B4: 8.44902	Sterimol/L: 12.9668

Surface and Volume Properties
Accessible surface: 528.766	Positive charged surface: 311.438	Negative charged surface: 213.731	Volume: 291.5
Hydrophobic surface: 411.657	Hydrophilic surface: 117.109

Pharmacophoric Properties
Hydrogen bond donors: 1	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.