MMsINC Database Search


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MMsINC code: MMs00371146

Type: Neutral
Formula: C₁₄H₁₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc([N+](=O)[O-])c(NCC)cc1

InChI:

InChI=1/C14H15N3O4S/c1-2-15-13-9-8-12(10-14(13)17(18)19)22(20,21)16-11-6-4-3-5-7-11/h3-10,15-16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2348 kcal/mol

Physical Properties
Molecular Weight: 321.357 g/mol	logS: -3.96062	SlogP: 2.8274	Reactive groups: 0

Topological Properties
Globularity: 0.148448	Sterimol/B1: 3.39057	Sterimol/B2: 4.20884	Sterimol/B3: 4.30051
Sterimol/B4: 7.09489	Sterimol/L: 13.0764

Surface and Volume Properties
Accessible surface: 526.01	Positive charged surface: 270.401	Negative charged surface: 255.609	Volume: 277.375
Hydrophobic surface: 337.241	Hydrophilic surface: 188.769

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.