MMsINC Database Search


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MMsINC code: MMs01361936

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S₂

SMILES:

s1c2c(nc1SCC(=O)N1CCNC(=O)C1CC(OC)=O)cccc2

InChI:

InChI=1/C16H17N3O4S2/c1-23-14(21)8-11-15(22)17-6-7-19(11)13(20)9-24-16-18-10-4-2-3-5-12(10)25-16/h2-5,11H,6-9H2,1H3,(H,17,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1712 kcal/mol

Physical Properties
Molecular Weight: 379.461 g/mol	logS: -4.37121	SlogP: 1.2785	Reactive groups: 1

Topological Properties
Globularity: 0.0547747	Sterimol/B1: 2.1653	Sterimol/B2: 2.53667	Sterimol/B3: 4.64167
Sterimol/B4: 9.16969	Sterimol/L: 17.0276

Surface and Volume Properties
Accessible surface: 605.219	Positive charged surface: 376.873	Negative charged surface: 228.346	Volume: 325.375
Hydrophobic surface: 415.094	Hydrophilic surface: 190.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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.