MMsINC Database Search


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MMsINC code: MMs00850396

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C17H16N2O3S/c1-2-22-15-10-8-14(9-11-15)19-23(20,21)16-7-3-5-13-6-4-12-18-17(13)16/h3-12,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8784 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.01285	SlogP: 3.4343	Reactive groups: 0

Topological Properties
Globularity: 0.178767	Sterimol/B1: 3.41791	Sterimol/B2: 3.74788	Sterimol/B3: 5.45766
Sterimol/B4: 5.67279	Sterimol/L: 15.1471

Surface and Volume Properties
Accessible surface: 552.653	Positive charged surface: 330.65	Negative charged surface: 217.072	Volume: 299.25
Hydrophobic surface: 440.429	Hydrophilic surface: 112.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.