MMsINC Database Search


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MMsINC code: MMs02007495

Type: Neutral
Formula: C₁₇H₁₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H17N3O5S/c21-17(18-15-5-1-2-6-16(15)20(22)23)13-7-9-14(10-8-13)26(24,25)19-11-3-4-12-19/h1-2,5-10H,3-4,11-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.078 kcal/mol

Physical Properties
Molecular Weight: 375.405 g/mol	logS: -4.61104	SlogP: 2.6316	Reactive groups: 0

Topological Properties
Globularity: 0.0674599	Sterimol/B1: 2.51131	Sterimol/B2: 3.68311	Sterimol/B3: 5.18097
Sterimol/B4: 6.7308	Sterimol/L: 17.6872

Surface and Volume Properties
Accessible surface: 580.442	Positive charged surface: 310.35	Negative charged surface: 270.091	Volume: 319.875
Hydrophobic surface: 423.822	Hydrophilic surface: 156.62

Pharmacophoric Properties
Hydrogen bond donors: 1	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.