MMsINC Database Search


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MMsINC code: MMs02670547

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S(=O)(=O)(n1c2ncccc2cc1CC)c1ccccc1

InChI:

InChI=1/C15H14N2O2S/c1-2-13-11-12-7-6-10-16-15(12)17(13)20(18,19)14-8-4-3-5-9-14/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3416 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -4.58238	SlogP: 2.83567	Reactive groups: 0

Topological Properties
Globularity: 0.146684	Sterimol/B1: 2.36274	Sterimol/B2: 3.73841	Sterimol/B3: 3.74271
Sterimol/B4: 8.66493	Sterimol/L: 12.6247

Surface and Volume Properties
Accessible surface: 490.468	Positive charged surface: 280.967	Negative charged surface: 203.633	Volume: 262.375
Hydrophobic surface: 417.365	Hydrophilic surface: 73.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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.