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MMsINC code: MMs01749371

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S₂

SMILES:

S(CC(O)c1ccc([N+](=O)[O-])cc1)C(=S)N1CCOCC1

InChI:

InChI=1/C13H16N2O4S2/c16-12(10-1-3-11(4-2-10)15(17)18)9-21-13(20)14-5-7-19-8-6-14/h1-4,12,16H,5-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.609 kcal/mol

Physical Properties
Molecular Weight: 328.413 g/mol	logS: -4.82393	SlogP: 2.074	Reactive groups: 0

Topological Properties
Globularity: 0.0655882	Sterimol/B1: 2.42944	Sterimol/B2: 4.03812	Sterimol/B3: 4.30809
Sterimol/B4: 4.85203	Sterimol/L: 17.0426

Surface and Volume Properties
Accessible surface: 544.764	Positive charged surface: 300.775	Negative charged surface: 243.989	Volume: 283.375
Hydrophobic surface: 330.313	Hydrophilic surface: 214.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.