MMsINC Database Search


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MMsINC code: MMs03687563

Type: Neutral
Formula: C₁₃H₁₇N₃O₆S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C13H17N3O6S/c1-9(17)14-12(7-8-23(2,21)22)13(18)15-10-3-5-11(6-4-10)16(19)20/h3-6,12H,7-8H2,1-2H3,(H,14,17)(H,15,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2581 kcal/mol

Physical Properties
Molecular Weight: 343.36 g/mol	logS: -2.87007	SlogP: 0.4727	Reactive groups: 0

Topological Properties
Globularity: 0.0493595	Sterimol/B1: 2.07617	Sterimol/B2: 3.49765	Sterimol/B3: 3.82396
Sterimol/B4: 8.71161	Sterimol/L: 16.8855

Surface and Volume Properties
Accessible surface: 572.342	Positive charged surface: 289.065	Negative charged surface: 283.277	Volume: 287.375
Hydrophobic surface: 355.974	Hydrophilic surface: 216.368

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.