MMsINC Database Search


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MMsINC code: MMs01081796

Type: Ionized
Formula: C₁₀H₁₁N₂O₆S-

SMILES:

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

InChI:

InChI=1/C10H12N2O6S/c13-10(14)2-1-7-11-19(17,18)9-5-3-8(4-6-9)12(15)16/h3-6,11H,1-2,7H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.008 kcal/mol

Physical Properties
Molecular Weight: 287.272 g/mol	logS: -2.35307	SlogP: -0.5968	Reactive groups: 0

Topological Properties
Globularity: 0.106089	Sterimol/B1: 2.3943	Sterimol/B2: 4.70833	Sterimol/B3: 4.92275
Sterimol/B4: 5.12847	Sterimol/L: 14.6783

Surface and Volume Properties
Accessible surface: 478.162	Positive charged surface: 202.344	Negative charged surface: 275.818	Volume: 230.125
Hydrophobic surface: 210.518	Hydrophilic surface: 267.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01081795
CHEMSTAR-ZINC02675146