MMsINC Database Search


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MMsINC code: MMs00529061

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(O)cc1)c1c2c3c(ccc2)C(=O)N(c3cc1)C

InChI:

InChI=1/C18H14N2O4S/c1-20-15-9-10-16(13-3-2-4-14(17(13)15)18(20)22)25(23,24)19-11-5-7-12(21)8-6-11/h2-10,19,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9726 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -4.78115	SlogP: 2.9362	Reactive groups: 0

Topological Properties
Globularity: 0.233857	Sterimol/B1: 2.24212	Sterimol/B2: 4.42631	Sterimol/B3: 4.88601
Sterimol/B4: 8.03008	Sterimol/L: 13.4082

Surface and Volume Properties
Accessible surface: 542.278	Positive charged surface: 310.199	Negative charged surface: 225.153	Volume: 305.5
Hydrophobic surface: 371.373	Hydrophilic surface: 170.905

Pharmacophoric Properties
Hydrogen bond donors: 2	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.