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MMsINC code: MMs03885122

Type: Ionized
Formula: C₁₇H₁₂N₃O₃S-

SMILES:

S\1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(C)/C/1=N/c1ncccc1

InChI:

InChI=1/C17H13N3O3S/c1-20-15(21)13(10-11-5-7-12(8-6-11)16(22)23)24-17(20)19-14-4-2-3-9-18-14/h2-10H,1H3,(H,22,23)/p-1/b13-10-,19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4251 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -4.18627	SlogP: 1.6789	Reactive groups: 0

Topological Properties
Globularity: 0.117997	Sterimol/B1: 2.7456	Sterimol/B2: 3.75123	Sterimol/B3: 3.7557
Sterimol/B4: 9.50299	Sterimol/L: 13.0308

Surface and Volume Properties
Accessible surface: 576.369	Positive charged surface: 328.059	Negative charged surface: 248.31	Volume: 302.375
Hydrophobic surface: 399.471	Hydrophilic surface: 176.898

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03885121
PUBCHEM-ZINC06871662