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MMsINC code: MMs00557306

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S₂

SMILES:

S1CC(NC1c1cc(CSc2ncccc2)c(OC)cc1)C(O)=O

InChI:

InChI=1/C17H18N2O3S2/c1-22-14-6-5-11(16-19-13(10-24-16)17(20)21)8-12(14)9-23-15-4-2-3-7-18-15/h2-8,13,16,19H,9-10H2,1H3,(H,20,21)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8214 kcal/mol

Physical Properties
Molecular Weight: 362.474 g/mol	logS: -4.03547	SlogP: 3.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0597438	Sterimol/B1: 2.06426	Sterimol/B2: 3.66504	Sterimol/B3: 4.47152
Sterimol/B4: 8.15128	Sterimol/L: 18.5277

Surface and Volume Properties
Accessible surface: 622.512	Positive charged surface: 404.831	Negative charged surface: 217.68	Volume: 327
Hydrophobic surface: 430.022	Hydrophilic surface: 192.49

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00557307
CHEMBLOCK-ZINC04571241