MMsINC Database Search


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MMsINC code: MMs02669155

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(n1c2c(nc1)cccc2)c1cc(ccc1OCC)C

InChI:

InChI=1/C16H16N2O3S/c1-3-21-15-9-8-12(2)10-16(15)22(19,20)18-11-17-13-6-4-5-7-14(13)18/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4535 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.59705	SlogP: 2.98042	Reactive groups: 0

Topological Properties
Globularity: 0.213087	Sterimol/B1: 2.22977	Sterimol/B2: 2.9907	Sterimol/B3: 5.07253
Sterimol/B4: 9.59474	Sterimol/L: 12.2372

Surface and Volume Properties
Accessible surface: 521.238	Positive charged surface: 293.073	Negative charged surface: 228.165	Volume: 290
Hydrophobic surface: 417.084	Hydrophilic surface: 104.154

Pharmacophoric Properties
Hydrogen bond donors: 0	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.