MMsINC Database Search


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MMsINC code: MMs02209029

Type: Neutral
Formula: C₁₇H₁₉N₃O₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccc(OCC)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H19N3O6S/c1-4-26-13-7-10-15(16(11-13)20(22)23)18-17(21)12-5-8-14(9-6-12)27(24,25)19(2)3/h5-11H,4H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9052 kcal/mol

Physical Properties
Molecular Weight: 393.42 g/mol	logS: -4.43625	SlogP: 2.4961	Reactive groups: 0

Topological Properties
Globularity: 0.0241878	Sterimol/B1: 3.20025	Sterimol/B2: 3.33896	Sterimol/B3: 4.14856
Sterimol/B4: 6.53085	Sterimol/L: 19.7764

Surface and Volume Properties
Accessible surface: 634.765	Positive charged surface: 371.299	Negative charged surface: 263.466	Volume: 339.25
Hydrophobic surface: 445.441	Hydrophilic surface: 189.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.