MMsINC Database Search


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MMsINC code: MMs02051551

Type: Neutral
Formula: C₁₂H₁₄N₂O₅S

SMILES:

S1(=O)(=O)CC(CC1)CC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H14N2O5S/c15-12(7-9-5-6-20(18,19)8-9)13-10-1-3-11(4-2-10)14(16)17/h1-4,9H,5-8H2,(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2275 kcal/mol

Physical Properties
Molecular Weight: 298.319 g/mol	logS: -2.79723	SlogP: 1.3581	Reactive groups: 0

Topological Properties
Globularity: 0.0610261	Sterimol/B1: 2.56972	Sterimol/B2: 3.79679	Sterimol/B3: 4.33503
Sterimol/B4: 4.8232	Sterimol/L: 16.2613

Surface and Volume Properties
Accessible surface: 495.846	Positive charged surface: 245.972	Negative charged surface: 249.873	Volume: 247
Hydrophobic surface: 303.339	Hydrophilic surface: 192.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.