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MMsINC code: MMs01377805

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S

SMILES:

Sc1nc(cn1\N=C\c1ccc(cc1)C(O)=O)-c1ccccc1

InChI:

InChI=1/C17H13N3O2S/c21-16(22)14-8-6-12(7-9-14)10-18-20-11-15(19-17(20)23)13-4-2-1-3-5-13/h1-11H,(H,19,23)(H,21,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0791 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -5.87455	SlogP: 3.4192	Reactive groups: 0

Topological Properties
Globularity: 0.0162673	Sterimol/B1: 2.51617	Sterimol/B2: 3.15183	Sterimol/B3: 3.27393
Sterimol/B4: 7.35288	Sterimol/L: 18.9823

Surface and Volume Properties
Accessible surface: 579.452	Positive charged surface: 295.829	Negative charged surface: 283.622	Volume: 298.125
Hydrophobic surface: 376.969	Hydrophilic surface: 202.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01377806
ENAMINE-ZINC03332781