MMsINC Database Search


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MMsINC code: MMs00564514

Type: Neutral
Formula: C₁₃H₁₄N₄O₃S₂

SMILES:

s1c(nnc1SCC(=O)NC(C(OC)=O)c1ccccc1)N

InChI:

InChI=1/C13H14N4O3S2/c1-20-11(19)10(8-5-3-2-4-6-8)15-9(18)7-21-13-17-16-12(14)22-13/h2-6,10H,7H2,1H3,(H2,14,16)(H,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5306 kcal/mol

Physical Properties
Molecular Weight: 338.412 g/mol	logS: -5.01575	SlogP: 1.3384	Reactive groups: 0

Topological Properties
Globularity: 0.0517541	Sterimol/B1: 2.25504	Sterimol/B2: 2.82302	Sterimol/B3: 4.32497
Sterimol/B4: 8.39118	Sterimol/L: 17.3738

Surface and Volume Properties
Accessible surface: 588.163	Positive charged surface: 329.1	Negative charged surface: 259.063	Volume: 290.25
Hydrophobic surface: 359.803	Hydrophilic surface: 228.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.