MMsINC Database Search


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MMsINC code: MMs01531740

Type: Neutral
Formula: C₁₄H₁₅N₃O₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ncnc3c2cccc3)CC1

InChI:

InChI=1/C14H15N3O4S/c18-13(17-10-5-6-22(19,20)8-10)7-21-14-11-3-1-2-4-12(11)15-9-16-14/h1-4,9-10H,5-8H2,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.011 kcal/mol

Physical Properties
Molecular Weight: 321.357 g/mol	logS: -3.13041	SlogP: 0.3119	Reactive groups: 0

Topological Properties
Globularity: 0.0320873	Sterimol/B1: 2.55661	Sterimol/B2: 3.19991	Sterimol/B3: 3.9633
Sterimol/B4: 7.28284	Sterimol/L: 16.8865

Surface and Volume Properties
Accessible surface: 544.162	Positive charged surface: 327.067	Negative charged surface: 211.559	Volume: 275.25
Hydrophobic surface: 352.448	Hydrophilic surface: 191.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.