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MMsINC code: MMs03724723

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

S(CCC(NC(=O)Cc1ccc(cc1)C(=O)c1ccccc1)C(O)=O)C

InChI:

InChI=1/C20H21NO4S/c1-26-12-11-17(20(24)25)21-18(22)13-14-7-9-16(10-8-14)19(23)15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,22)(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.971 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -4.85478	SlogP: 2.78257	Reactive groups: 0

Topological Properties
Globularity: 0.041788	Sterimol/B1: 1.969	Sterimol/B2: 3.31578	Sterimol/B3: 4.04497
Sterimol/B4: 8.36326	Sterimol/L: 20.2453

Surface and Volume Properties
Accessible surface: 666.937	Positive charged surface: 382.772	Negative charged surface: 284.166	Volume: 350.625
Hydrophobic surface: 472.945	Hydrophilic surface: 193.992

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03724724
PUBCHEM-ZINC06425197