MMsINC Database Search


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MMsINC code: MMs01378332

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S

SMILES:

S(c1ccc([N+](=O)[O-])cc1C(=O)NCCNC(=O)C)c1ccccc1

InChI:

InChI=1/C17H17N3O4S/c1-12(21)18-9-10-19-17(22)15-11-13(20(23)24)7-8-16(15)25-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7454 kcal/mol

Physical Properties
Molecular Weight: 359.406 g/mol	logS: -5.34643	SlogP: 2.6119	Reactive groups: 0

Topological Properties
Globularity: 0.0316341	Sterimol/B1: 2.453	Sterimol/B2: 3.69886	Sterimol/B3: 3.70748
Sterimol/B4: 8.39117	Sterimol/L: 19.4323

Surface and Volume Properties
Accessible surface: 620.775	Positive charged surface: 329.774	Negative charged surface: 291	Volume: 322.875
Hydrophobic surface: 424.434	Hydrophilic surface: 196.341

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