MMsINC Database Search


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MMsINC code: MMs02638525

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3596 kcal/mol

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

Topological Properties
Globularity: 0.112676	Sterimol/B1: 2.42578	Sterimol/B2: 3.15945	Sterimol/B3: 4.74058
Sterimol/B4: 7.27267	Sterimol/L: 13.8366

Surface and Volume Properties
Accessible surface: 495.988	Positive charged surface: 235.884	Negative charged surface: 260.104	Volume: 270.625
Hydrophobic surface: 362.249	Hydrophilic surface: 133.739

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.