MMsINC Database Search


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MMsINC code: MMs00850393

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4752 kcal/mol

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

Topological Properties
Globularity: 0.106275	Sterimol/B1: 3.14616	Sterimol/B2: 5.08717	Sterimol/B3: 5.09006
Sterimol/B4: 5.58409	Sterimol/L: 15.1818

Surface and Volume Properties
Accessible surface: 537.457	Positive charged surface: 288.465	Negative charged surface: 243.983	Volume: 288.25
Hydrophobic surface: 453.11	Hydrophilic surface: 84.347

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.