MMsINC Database Search


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MMsINC code: MMs00157087

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C21H18N2O5S/c24-20(23-19-12-5-4-11-18(19)21(25)26)16-9-6-10-17(13-16)29(27,28)22-14-15-7-2-1-3-8-15/h1-13,22H,14H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2172 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -4.93015	SlogP: 3.382	Reactive groups: 0

Topological Properties
Globularity: 0.0571093	Sterimol/B1: 3.4078	Sterimol/B2: 3.80125	Sterimol/B3: 5.73673
Sterimol/B4: 7.38656	Sterimol/L: 18.5634

Surface and Volume Properties
Accessible surface: 664.451	Positive charged surface: 341.921	Negative charged surface: 322.53	Volume: 361.875
Hydrophobic surface: 468.065	Hydrophilic surface: 196.386

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00157088
ASINEX-ZINC00754835