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MMsINC code: MMs01858754

Type: Ionized
Formula: C₁₇H₁₂N₃O₃S₂-

SMILES:

s1cc(nc1NC(=O)CSc1ncccc1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C17H13N3O3S2/c21-14(10-24-15-12(16(22)23)7-4-8-18-15)20-17-19-13(9-25-17)11-5-2-1-3-6-11/h1-9H,10H2,(H,22,23)(H,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6293 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -5.55223	SlogP: 2.2994	Reactive groups: 0

Topological Properties
Globularity: 0.040368	Sterimol/B1: 3.21718	Sterimol/B2: 4.10545	Sterimol/B3: 4.21886
Sterimol/B4: 6.23575	Sterimol/L: 18.848

Surface and Volume Properties
Accessible surface: 615.656	Positive charged surface: 297.621	Negative charged surface: 318.035	Volume: 320.5
Hydrophobic surface: 424.146	Hydrophilic surface: 191.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01858753
IBS-ZINC02421894