MMsINC Database Search


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MMsINC code: MMs02981023

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCCCC1

InChI:

InChI=1/C16H20N2O5S/c1-2-23-15(19)11-24-14-7-6-12(10-13(14)18(21)22)16(20)17-8-4-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0774 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -4.72618	SlogP: 2.8761	Reactive groups: 1

Topological Properties
Globularity: 0.0416962	Sterimol/B1: 2.33513	Sterimol/B2: 3.32331	Sterimol/B3: 3.61931
Sterimol/B4: 8.43335	Sterimol/L: 18.8016

Surface and Volume Properties
Accessible surface: 604.363	Positive charged surface: 379.674	Negative charged surface: 224.689	Volume: 315.5
Hydrophobic surface: 412.76	Hydrophilic surface: 191.603

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.