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MMsINC code: MMs03328677

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1[nH]c2cccnc2n1

InChI:

InChI=1/C14H11N3O2S/c18-13(19)10-5-3-9(4-6-10)8-20-14-16-11-2-1-7-15-12(11)17-14/h1-7H,8H2,(H,18,19)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2896 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -5.14394	SlogP: 3.2148	Reactive groups: 0

Topological Properties
Globularity: 0.0441529	Sterimol/B1: 3.22011	Sterimol/B2: 3.34731	Sterimol/B3: 3.54083
Sterimol/B4: 3.60179	Sterimol/L: 18.1656

Surface and Volume Properties
Accessible surface: 515.901	Positive charged surface: 299.393	Negative charged surface: 216.508	Volume: 253.25
Hydrophobic surface: 305.073	Hydrophilic surface: 210.828

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03328678
PUBCHEM-ZINC05626283