MMsINC Database Search


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MMsINC code: MMs02096977

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

s1cccc1-c1nc(ncc1)-c1ccc(OC(C(OC)=O)C)cc1

InChI:

InChI=1/C18H16N2O3S/c1-12(18(21)22-2)23-14-7-5-13(6-8-14)17-19-10-9-15(20-17)16-4-3-11-24-16/h3-12H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5882 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.77689	SlogP: 3.8124	Reactive groups: 0

Topological Properties
Globularity: 0.025877	Sterimol/B1: 2.1551	Sterimol/B2: 4.67365	Sterimol/B3: 5.0791
Sterimol/B4: 6.19239	Sterimol/L: 18.6503

Surface and Volume Properties
Accessible surface: 605.21	Positive charged surface: 352.979	Negative charged surface: 246.499	Volume: 317.625
Hydrophobic surface: 512.503	Hydrophilic surface: 92.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.