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MMsINC code: MMs01035643

Type: Ionized
Formula: C₁₇H₁₁N₂O₃S-

SMILES:

s1c(cc(NC(=O)c2ccncc2)c1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C17H12N2O3S/c20-16(12-6-8-18-9-7-12)19-13-10-14(23-15(13)17(21)22)11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8227 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.52843	SlogP: 2.4259	Reactive groups: 0

Topological Properties
Globularity: 0.0198452	Sterimol/B1: 2.69224	Sterimol/B2: 2.9627	Sterimol/B3: 3.25311
Sterimol/B4: 7.2949	Sterimol/L: 16.7998

Surface and Volume Properties
Accessible surface: 542.451	Positive charged surface: 279.427	Negative charged surface: 263.024	Volume: 285.625
Hydrophobic surface: 414.425	Hydrophilic surface: 128.026

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:

MMs01035642
CHEMDIV-ZINC06808155