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MMsINC code: MMs01209355

Type: Neutral
Formula: C₁₄H₁₇N₃O₄S

SMILES:

S1CC(=O)N(CC(=O)NC(C)C)C1c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H17N3O4S/c1-9(2)15-12(18)7-16-13(19)8-22-14(16)10-4-3-5-11(6-10)17(20)21/h3-6,9,14H,7-8H2,1-2H3,(H,15,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0535 kcal/mol

Physical Properties
Molecular Weight: 323.373 g/mol	logS: -4.06369	SlogP: 1.7889	Reactive groups: 0

Topological Properties
Globularity: 0.159766	Sterimol/B1: 2.66975	Sterimol/B2: 4.94358	Sterimol/B3: 4.95848
Sterimol/B4: 7.58932	Sterimol/L: 12.9398

Surface and Volume Properties
Accessible surface: 548.482	Positive charged surface: 295.308	Negative charged surface: 253.174	Volume: 287.625
Hydrophobic surface: 316.252	Hydrophilic surface: 232.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.