MMsINC Database Search


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MMsINC code: MMs02933263

Type: Neutral
Formula: C₁₇H₁₉N₃O₅S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H19N3O5S/c1-2-3-12-18-26(24,25)16-10-6-14(7-11-16)19-17(21)13-4-8-15(9-5-13)20(22)23/h4-11,18H,2-3,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7196 kcal/mol

Physical Properties
Molecular Weight: 377.421 g/mol	logS: -5.02728	SlogP: 2.9255	Reactive groups: 0

Topological Properties
Globularity: 0.0347698	Sterimol/B1: 2.47931	Sterimol/B2: 2.54893	Sterimol/B3: 4.54548
Sterimol/B4: 7.96255	Sterimol/L: 20.6811

Surface and Volume Properties
Accessible surface: 637.529	Positive charged surface: 327.119	Negative charged surface: 310.409	Volume: 332.375
Hydrophobic surface: 412.565	Hydrophilic surface: 224.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.