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MMsINC code: MMs02162269

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1C(=O)NCC(O)=O)c1ccccc1

InChI:

InChI=1/C18H18N2O5S/c1-2-12-20(26(24,25)14-8-4-3-5-9-14)16-11-7-6-10-15(16)18(23)19-13-17(21)22/h2-11H,1,12-13H2,(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7385 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.7605	SlogP: 1.8823	Reactive groups: 0

Topological Properties
Globularity: 0.156116	Sterimol/B1: 2.097	Sterimol/B2: 2.61997	Sterimol/B3: 6.63152
Sterimol/B4: 7.34658	Sterimol/L: 16.8528

Surface and Volume Properties
Accessible surface: 583.516	Positive charged surface: 325.583	Negative charged surface: 257.933	Volume: 336.5
Hydrophobic surface: 372.277	Hydrophilic surface: 211.239

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02162270
MAYBRIDGE-ZINC03841492