MMsINC Database Search


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MMsINC code: MMs02632255

Type: Neutral
Formula: C₁₃H₁₁N₃O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(O)=O)c1ncccn1

InChI:

InChI=1/C13H11N3O3S/c17-11(8-20-13-14-6-3-7-15-13)16-10-5-2-1-4-9(10)12(18)19/h1-7H,8H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8591 kcal/mol

Physical Properties
Molecular Weight: 289.315 g/mol	logS: -3.87671	SlogP: 1.9056	Reactive groups: 0

Topological Properties
Globularity: 0.0129323	Sterimol/B1: 2.6136	Sterimol/B2: 2.74017	Sterimol/B3: 3.4699
Sterimol/B4: 6.29623	Sterimol/L: 16.374

Surface and Volume Properties
Accessible surface: 506.001	Positive charged surface: 312.834	Negative charged surface: 193.167	Volume: 251.5
Hydrophobic surface: 320.974	Hydrophilic surface: 185.027

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02632256
PUBCHEM-ZINC00090716