MMsINC Database Search


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MMsINC code: MMs03160054

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H14N2O4S/c18-17(19)13-7-3-8-14(11-13)22(20,21)16-10-4-6-12-5-1-2-9-15(12)16/h1-3,5,7-9,11H,4,6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2284 kcal/mol

Physical Properties
Molecular Weight: 318.353 g/mol	logS: -4.29817	SlogP: 2.73627	Reactive groups: 0

Topological Properties
Globularity: 0.107105	Sterimol/B1: 2.47752	Sterimol/B2: 3.10198	Sterimol/B3: 4.54412
Sterimol/B4: 7.38121	Sterimol/L: 12.9734

Surface and Volume Properties
Accessible surface: 490.028	Positive charged surface: 235.157	Negative charged surface: 254.871	Volume: 271.5
Hydrophobic surface: 360.922	Hydrophilic surface: 129.106

Pharmacophoric Properties
Hydrogen bond donors: 0	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.