MMsINC Database Search


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MMsINC code: MMs01755308

Type: Neutral
Formula: C₁₄H₁₁N₃O₄S

SMILES:

S=C(Nc1ncccc1O)NC(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C14H11N3O4S/c18-9-2-1-5-15-12(9)16-14(22)17-13(19)8-3-4-10-11(6-8)21-7-20-10/h1-6,18H,7H2,(H2,15,16,17,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.049 kcal/mol

Physical Properties
Molecular Weight: 317.325 g/mol	logS: -3.46463	SlogP: 1.6427	Reactive groups: 0

Topological Properties
Globularity: 0.00410643	Sterimol/B1: 2.35986	Sterimol/B2: 2.80054	Sterimol/B3: 3.48452
Sterimol/B4: 4.97449	Sterimol/L: 18.0373

Surface and Volume Properties
Accessible surface: 519.568	Positive charged surface: 320.501	Negative charged surface: 199.067	Volume: 265.625
Hydrophobic surface: 304.567	Hydrophilic surface: 215.001

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: no related molecules available.