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MMsINC code: MMs00549904

Type: Ionized
Formula: C₁₇H₁₇N₂O₃S₂-

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)/p-1/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5601 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -4.29592	SlogP: 2.1979	Reactive groups: 0

Topological Properties
Globularity: 0.0567176	Sterimol/B1: 2.02065	Sterimol/B2: 3.59981	Sterimol/B3: 4.71917
Sterimol/B4: 8.72361	Sterimol/L: 18.4725

Surface and Volume Properties
Accessible surface: 624.661	Positive charged surface: 383.483	Negative charged surface: 241.178	Volume: 327.625
Hydrophobic surface: 430.903	Hydrophilic surface: 193.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00549903
CHEMBLOCK-ZINC04398193