MMsINC Database Search


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MMsINC code: MMs00850419

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1OCC)c1c2ncccc2ccc1

InChI:

InChI=1/C17H16N2O3S/c1-2-22-15-10-4-3-9-14(15)19-23(20,21)16-11-5-7-13-8-6-12-18-17(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)=64.621 kcal/mol

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

Topological Properties
Globularity: 0.255717	Sterimol/B1: 2.84238	Sterimol/B2: 3.80901	Sterimol/B3: 5.04
Sterimol/B4: 8.61479	Sterimol/L: 11.3777

Surface and Volume Properties
Accessible surface: 529.351	Positive charged surface: 308.428	Negative charged surface: 215.828	Volume: 296.625
Hydrophobic surface: 425.102	Hydrophilic surface: 104.249

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.