MMsINC Database Search


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MMsINC code: MMs00371925

Type: Neutral
Formula: C₁₂H₁₆N₄O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N)CC(=O)N)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H16N4O5S/c1-8(17)15-9-2-4-10(5-3-9)22(20,21)16(6-11(13)18)7-12(14)19/h2-5H,6-7H2,1H3,(H2,13,18)(H2,14,19)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6178 kcal/mol

Physical Properties
Molecular Weight: 328.349 g/mol	logS: -2.06501	SlogP: -1.3937	Reactive groups: 0

Topological Properties
Globularity: 0.0784047	Sterimol/B1: 2.63138	Sterimol/B2: 3.92567	Sterimol/B3: 4.83402
Sterimol/B4: 5.55325	Sterimol/L: 15.9554

Surface and Volume Properties
Accessible surface: 526.872	Positive charged surface: 321.432	Negative charged surface: 205.441	Volume: 277.875
Hydrophobic surface: 233.252	Hydrophilic surface: 293.62

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.