MMsINC Database Search


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MMsINC code: MMs02555452

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(ccc1C)C

InChI:

InChI=1/C13H14N2O2S/c1-10-5-6-11(2)13(8-10)18(16,17)15-12-4-3-7-14-9-12/h3-9,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2649 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.42297	SlogP: 2.49924	Reactive groups: 0

Topological Properties
Globularity: 0.29853	Sterimol/B1: 2.23847	Sterimol/B2: 4.1221	Sterimol/B3: 4.4648
Sterimol/B4: 7.3823	Sterimol/L: 11.1069

Surface and Volume Properties
Accessible surface: 457.511	Positive charged surface: 274.27	Negative charged surface: 183.242	Volume: 240.75
Hydrophobic surface: 368.081	Hydrophilic surface: 89.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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.