MMsINC Database Search


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MMsINC code: MMs00304351

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(O)cc1C)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9287 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -5.04761	SlogP: 3.22032	Reactive groups: 0

Topological Properties
Globularity: 0.157853	Sterimol/B1: 3.14302	Sterimol/B2: 3.40392	Sterimol/B3: 4.88999
Sterimol/B4: 6.48303	Sterimol/L: 14.0902

Surface and Volume Properties
Accessible surface: 536.297	Positive charged surface: 282.53	Negative charged surface: 247.806	Volume: 302.375
Hydrophobic surface: 333.53	Hydrophilic surface: 202.767

Pharmacophoric Properties
Hydrogen bond donors: 3	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.