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MMsINC code: MMs00410206

Type: Ionized
Formula: C₁₇H₁₃N₂O₃S-

SMILES:

S(C(C(=O)[O-])C)c1[nH]c2cc(ccc2n1)C(=O)c1ccccc1

InChI:

InChI=1/C17H14N2O3S/c1-10(16(21)22)23-17-18-13-8-7-12(9-14(13)19-17)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)(H,21,22)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5572 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -6.08403	SlogP: 2.0244	Reactive groups: 0

Topological Properties
Globularity: 0.0375463	Sterimol/B1: 2.69983	Sterimol/B2: 3.55884	Sterimol/B3: 4.07928
Sterimol/B4: 5.02603	Sterimol/L: 17.5705

Surface and Volume Properties
Accessible surface: 568.06	Positive charged surface: 281.664	Negative charged surface: 286.396	Volume: 293.375
Hydrophobic surface: 354.661	Hydrophilic surface: 213.399

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

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:

MMs00410205
ASINEX-ZINC04945251