MMsINC Database Search


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MMsINC code: MMs00085859

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1c2c(cccc2)c(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1868 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.04405	SlogP: 3.4343	Reactive groups: 0

Topological Properties
Globularity: 0.194231	Sterimol/B1: 3.8741	Sterimol/B2: 4.41705	Sterimol/B3: 5.11653
Sterimol/B4: 7.34737	Sterimol/L: 13.0427

Surface and Volume Properties
Accessible surface: 539.877	Positive charged surface: 338.103	Negative charged surface: 193.924	Volume: 297.625
Hydrophobic surface: 425.669	Hydrophilic surface: 114.208

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.