MMsINC Database Search


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MMsINC code: MMs00850388

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC)c1c2ncccc2ccc1

InChI:

InChI=1/C17H16N2O2S/c1-2-13-8-10-15(11-9-13)19-22(20,21)16-7-3-5-14-6-4-12-18-17(14)16/h3-12,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8236 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.6244	SlogP: 3.59797	Reactive groups: 0

Topological Properties
Globularity: 0.205725	Sterimol/B1: 3.64255	Sterimol/B2: 3.94198	Sterimol/B3: 5.24489
Sterimol/B4: 5.4097	Sterimol/L: 14.2895

Surface and Volume Properties
Accessible surface: 527.886	Positive charged surface: 307.476	Negative charged surface: 215.877	Volume: 291.375
Hydrophobic surface: 421.931	Hydrophilic surface: 105.955

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.