MMsINC Database Search


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MMsINC code: MMs03141198

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S

SMILES:

S(=O)(=O)(NC(CNc1ccc([N+](=O)[O-])cc1)C)c1ccccc1

InChI:

InChI=1/C15H17N3O4S/c1-12(17-23(21,22)15-5-3-2-4-6-15)11-16-13-7-9-14(10-8-13)18(19)20/h2-10,12,16-17H,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6712 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -3.9311	SlogP: 2.3737	Reactive groups: 0

Topological Properties
Globularity: 0.106246	Sterimol/B1: 2.10125	Sterimol/B2: 3.7651	Sterimol/B3: 4.84966
Sterimol/B4: 9.05113	Sterimol/L: 14.7108

Surface and Volume Properties
Accessible surface: 545.973	Positive charged surface: 261.071	Negative charged surface: 284.902	Volume: 297
Hydrophobic surface: 365.045	Hydrophilic surface: 180.928

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