MMsINC Database Search


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MMsINC code: MMs00332113

Type: Neutral
Formula: C₁₈H₁₂N₂O₄S

SMILES:

s1c2c(nc1C1=Cc3c(OC1=O)cc(OCC(=O)N)cc3)cccc2

InChI:

InChI=1/C18H12N2O4S/c19-16(21)9-23-11-6-5-10-7-12(18(22)24-14(10)8-11)17-20-13-3-1-2-4-15(13)25-17/h1-8H,9H2,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.485 kcal/mol

Physical Properties
Molecular Weight: 352.37 g/mol	logS: -5.39436	SlogP: 2.62	Reactive groups: 0

Topological Properties
Globularity: 0.00271869	Sterimol/B1: 2.37127	Sterimol/B2: 2.4725	Sterimol/B3: 3.74673
Sterimol/B4: 4.70087	Sterimol/L: 20.511

Surface and Volume Properties
Accessible surface: 584.846	Positive charged surface: 312.59	Negative charged surface: 272.256	Volume: 301
Hydrophobic surface: 386.061	Hydrophilic surface: 198.785

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.