MMsINC Database Search


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MMsINC code: MMs01260882

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2n[nH]cc2cc1)c1cc(ccc1C)C

InChI:

InChI=1/C15H15N3O2S/c1-10-3-4-11(2)15(7-10)21(19,20)18-13-6-5-12-9-16-17-14(12)8-13/h3-9,18H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3477 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -3.96383	SlogP: 2.98054	Reactive groups: 0

Topological Properties
Globularity: 0.274387	Sterimol/B1: 2.05215	Sterimol/B2: 4.21469	Sterimol/B3: 4.48383
Sterimol/B4: 7.6778	Sterimol/L: 11.8422

Surface and Volume Properties
Accessible surface: 502.796	Positive charged surface: 268.505	Negative charged surface: 228.465	Volume: 272.375
Hydrophobic surface: 331.126	Hydrophilic surface: 171.67

Pharmacophoric Properties
Hydrogen bond donors: 3	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.