MMsINC Database Search


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MMsINC code: MMs02633439

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H16N2O2S/c1-12-8-9-15(11-13(12)2)19-22(20,21)16-7-3-5-14-6-4-10-18-17(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)=83.9312 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.5831	SlogP: 3.65244	Reactive groups: 0

Topological Properties
Globularity: 0.225034	Sterimol/B1: 3.56336	Sterimol/B2: 4.47088	Sterimol/B3: 4.9263
Sterimol/B4: 5.88645	Sterimol/L: 13.0927

Surface and Volume Properties
Accessible surface: 495.54	Positive charged surface: 274.41	Negative charged surface: 216.444	Volume: 285.75
Hydrophobic surface: 408.914	Hydrophilic surface: 86.626

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.