MMsINC Database Search


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MMsINC code: MMs00537204

Type: Neutral
Formula: C₁₄H₁₃N₃O₄S

SMILES:

S(CCNc1ccccc1)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]

InChI:

InChI=1/C14H13N3O4S/c18-16(19)12-7-4-8-13(17(20)21)14(12)22-10-9-15-11-5-2-1-3-6-11/h1-8,15H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.568 kcal/mol

Physical Properties
Molecular Weight: 319.341 g/mol	logS: -5.57754	SlogP: 3.7072	Reactive groups: 0

Topological Properties
Globularity: 0.0675898	Sterimol/B1: 3.55929	Sterimol/B2: 4.04363	Sterimol/B3: 5.34797
Sterimol/B4: 5.3515	Sterimol/L: 16.6734

Surface and Volume Properties
Accessible surface: 531.233	Positive charged surface: 243.306	Negative charged surface: 287.927	Volume: 272
Hydrophobic surface: 365.239	Hydrophilic surface: 165.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.