MMsINC Database Search


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MMsINC code: MMs02105400

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)C

InChI:

InChI=1/C15H13N3O2S/c1-21(19,20)18-12-6-4-5-11(9-12)15-10-16-13-7-2-3-8-14(13)17-15/h2-10,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.557 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -2.91724	SlogP: 2.6683	Reactive groups: 0

Topological Properties
Globularity: 0.0421446	Sterimol/B1: 2.0955	Sterimol/B2: 2.74971	Sterimol/B3: 4.53214
Sterimol/B4: 6.54677	Sterimol/L: 15.4939

Surface and Volume Properties
Accessible surface: 508.01	Positive charged surface: 274.641	Negative charged surface: 228.45	Volume: 264.625
Hydrophobic surface: 377.43	Hydrophilic surface: 130.58

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.