MMsINC Database Search


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MMsINC code: MMs00736308

Type: Neutral
Formula: C₁₄H₁₃N₃O₃S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(OC)=O)c1ncccn1

InChI:

InChI=1/C14H13N3O3S/c1-20-13(19)10-4-2-5-11(8-10)17-12(18)9-21-14-15-6-3-7-16-14/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9544 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -4.28904	SlogP: 1.994	Reactive groups: 0

Topological Properties
Globularity: 0.012272	Sterimol/B1: 2.15808	Sterimol/B2: 2.50078	Sterimol/B3: 3.12993
Sterimol/B4: 7.41882	Sterimol/L: 18.482

Surface and Volume Properties
Accessible surface: 547.468	Positive charged surface: 368.424	Negative charged surface: 179.044	Volume: 271.25
Hydrophobic surface: 399.985	Hydrophilic surface: 147.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.