MMsINC Database Search


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MMsINC code: MMs02981629

Type: Neutral
Formula: C₁₅H₁₈N₂O₈S

SMILES:

S(=O)(=O)(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCOCC1

InChI:

InChI=1/C15H18N2O8S/c1-2-25-14(18)10-26(22,23)13-4-3-11(9-12(13)17(20)21)15(19)16-5-7-24-8-6-16/h3-4,9H,2,5-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.489 kcal/mol

Physical Properties
Molecular Weight: 386.381 g/mol	logS: -3.3828	SlogP: 0.404	Reactive groups: 1

Topological Properties
Globularity: 0.0728094	Sterimol/B1: 2.87051	Sterimol/B2: 3.32917	Sterimol/B3: 5.4342
Sterimol/B4: 5.9881	Sterimol/L: 18.5643

Surface and Volume Properties
Accessible surface: 600.862	Positive charged surface: 366.996	Negative charged surface: 233.866	Volume: 314
Hydrophobic surface: 386.288	Hydrophilic surface: 214.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.