MMsINC Database Search


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MMsINC code: MMs02681202

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccc(C)c1C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H16N2O2S/c1-12-6-3-9-15(13(12)2)19-22(20,21)16-10-4-7-14-8-5-11-18-17(14)16/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6209 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.26965	SlogP: 3.65244	Reactive groups: 0

Topological Properties
Globularity: 0.290445	Sterimol/B1: 2.6493	Sterimol/B2: 3.24025	Sterimol/B3: 6.23013
Sterimol/B4: 6.42675	Sterimol/L: 11.8754

Surface and Volume Properties
Accessible surface: 502.175	Positive charged surface: 275.017	Negative charged surface: 223.656	Volume: 287.375
Hydrophobic surface: 427.497	Hydrophilic surface: 74.678

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.