MMsINC Database Search


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MMsINC code: MMs02667541

Type: Neutral
Formula: C₁₄H₁₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N)c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H13N3O5S/c15-14(18)10-16(11-6-2-1-3-7-11)23(21,22)13-9-5-4-8-12(13)17(19)20/h1-9H,10H2,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.399 kcal/mol

Physical Properties
Molecular Weight: 335.34 g/mol	logS: -4.19109	SlogP: 1.2754	Reactive groups: 0

Topological Properties
Globularity: 0.272056	Sterimol/B1: 2.82218	Sterimol/B2: 4.31035	Sterimol/B3: 4.87042
Sterimol/B4: 7.91596	Sterimol/L: 13.1605

Surface and Volume Properties
Accessible surface: 496.282	Positive charged surface: 249.409	Negative charged surface: 246.873	Volume: 274
Hydrophobic surface: 296.801	Hydrophilic surface: 199.481

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.