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MMsINC code: MMs03650424

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCC(Nc1ccccc1C(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O4S/c24-21(25)18-13-7-8-14-19(18)23-20(16-9-3-1-4-10-16)15-22-28(26,27)17-11-5-2-6-12-17/h1-14,20,22-23H,15H2,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3329 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -4.55096	SlogP: 3.612	Reactive groups: 0

Topological Properties
Globularity: 0.178263	Sterimol/B1: 2.3659	Sterimol/B2: 3.24058	Sterimol/B3: 6.23263
Sterimol/B4: 10.1481	Sterimol/L: 15.3126

Surface and Volume Properties
Accessible surface: 644.555	Positive charged surface: 339.607	Negative charged surface: 304.948	Volume: 362.625
Hydrophobic surface: 491.352	Hydrophilic surface: 153.203

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

MMs03650425
PUBCHEM-ZINC06269739