MMsINC Database Search


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MMsINC code: MMs00855538

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H16N2O2S/c1-12-9-13(2)11-15(10-12)19-22(20,21)16-7-3-5-14-6-4-8-18-17(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)=50.4163 kcal/mol

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

Topological Properties
Globularity: 0.247089	Sterimol/B1: 2.95946	Sterimol/B2: 3.83092	Sterimol/B3: 5.40089
Sterimol/B4: 6.91892	Sterimol/L: 13.1524

Surface and Volume Properties
Accessible surface: 528.927	Positive charged surface: 306.192	Negative charged surface: 218.09	Volume: 291.25
Hydrophobic surface: 448.639	Hydrophilic surface: 80.288

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.