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MMsINC code: MMs01062634

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(CC1Nc2c(NC1=O)cc(cc2)C(O)=O)Cc1ccccc1C

InChI:

InChI=1/C18H18N2O3S/c1-11-4-2-3-5-13(11)9-24-10-16-17(21)20-15-8-12(18(22)23)6-7-14(15)19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.877 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.73537	SlogP: 3.62562	Reactive groups: 0

Topological Properties
Globularity: 0.0595128	Sterimol/B1: 2.54303	Sterimol/B2: 3.0812	Sterimol/B3: 4.26275
Sterimol/B4: 8.13619	Sterimol/L: 16.4341

Surface and Volume Properties
Accessible surface: 584.169	Positive charged surface: 344.374	Negative charged surface: 239.795	Volume: 318.125
Hydrophobic surface: 373.667	Hydrophilic surface: 210.502

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs01062635
CHEMDIV-ZINC06919013