MMsINC Database Search


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MMsINC code: MMs00836302

Type: Ionized
Formula: C₁₆H₁₁N₂O₃S₂-

SMILES:

s1c2c(nc1SCC(=O)Nc1ccc(cc1)C(=O)[O-])cccc2

InChI:

InChI=1/C16H12N2O3S2/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-22-16-18-12-3-1-2-4-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1327 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -5.91941	SlogP: 2.3906	Reactive groups: 0

Topological Properties
Globularity: 0.0341389	Sterimol/B1: 2.61636	Sterimol/B2: 3.67954	Sterimol/B3: 4.37842
Sterimol/B4: 5.63015	Sterimol/L: 19.9697

Surface and Volume Properties
Accessible surface: 580.25	Positive charged surface: 254.358	Negative charged surface: 325.892	Volume: 295.25
Hydrophobic surface: 388.693	Hydrophilic surface: 191.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00836301
CHEMDIV-ZINC00181627