MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00486032

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(cc2c1nccc2)C

InChI:

InChI=1/C17H16N2O2S/c1-13-10-15-8-5-9-18-17(15)16(11-13)22(20,21)19-12-14-6-3-2-4-7-14/h2-11,19H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2716 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.05322	SlogP: 3.28812	Reactive groups: 0

Topological Properties
Globularity: 0.122759	Sterimol/B1: 2.90055	Sterimol/B2: 3.61165	Sterimol/B3: 5.49197
Sterimol/B4: 7.69797	Sterimol/L: 15.3321

Surface and Volume Properties
Accessible surface: 538.921	Positive charged surface: 287.313	Negative charged surface: 246.298	Volume: 289.375
Hydrophobic surface: 452.279	Hydrophilic surface: 86.642

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.