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MMsINC code: MMs02255575

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC(NC=O)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O5S/c1-12-2-8-15(9-3-12)25(23,24)19-14-6-4-13(5-7-14)10-16(17(21)22)18-11-20/h2-9,11,16,19H,10H2,1H3,(H,18,20)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5162 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.62036	SlogP: 1.53749	Reactive groups: 0

Topological Properties
Globularity: 0.12035	Sterimol/B1: 2.24315	Sterimol/B2: 3.8736	Sterimol/B3: 4.59132
Sterimol/B4: 8.19185	Sterimol/L: 15.4406

Surface and Volume Properties
Accessible surface: 591.99	Positive charged surface: 338.961	Negative charged surface: 253.029	Volume: 321.625
Hydrophobic surface: 354.803	Hydrophilic surface: 237.187

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02255576
NCID-ZINC01602802