MMsINC Database Search


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MMsINC code: MMs02314532

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)cncc2)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O2S/c1-12-5-7-14(8-6-12)21(19,20)18-16-4-2-3-13-11-17-10-9-15(13)16/h2-11,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2297 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.14038	SlogP: 3.34402	Reactive groups: 0

Topological Properties
Globularity: 0.317778	Sterimol/B1: 2.43563	Sterimol/B2: 4.37245	Sterimol/B3: 5.43039
Sterimol/B4: 7.34003	Sterimol/L: 12.6653

Surface and Volume Properties
Accessible surface: 497.573	Positive charged surface: 287.078	Negative charged surface: 201.732	Volume: 270.375
Hydrophobic surface: 405.81	Hydrophilic surface: 91.763

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.