MMsINC Database Search


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MMsINC code: MMs03210681

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2c3c(ncc2)cccc3)cc1)C

InChI:

InChI=1/C16H15N3O2S/c1-22(20,21)19-13-8-6-12(7-9-13)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11,19H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1019 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -3.43172	SlogP: 3.3499	Reactive groups: 0

Topological Properties
Globularity: 0.0406654	Sterimol/B1: 2.94408	Sterimol/B2: 3.02934	Sterimol/B3: 4.10253
Sterimol/B4: 6.33372	Sterimol/L: 16.9229

Surface and Volume Properties
Accessible surface: 530.301	Positive charged surface: 299.696	Negative charged surface: 224.932	Volume: 281.75
Hydrophobic surface: 404.661	Hydrophilic surface: 125.64

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