MMsINC Database Search


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MMsINC code: MMs00061846

Type: Ionized
Formula: C₁₂H₁₃N₂O₆S-

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H14N2O6S/c15-12(16)10-6-3-4-8-13(10)21(19,20)11-7-2-1-5-9(11)14(17)18/h1-2,5,7,10H,3-4,6,8H2,(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5038 kcal/mol

Physical Properties
Molecular Weight: 313.31 g/mol	logS: -3.09911	SlogP: -0.1121	Reactive groups: 0

Topological Properties
Globularity: 0.22011	Sterimol/B1: 3.07689	Sterimol/B2: 3.98562	Sterimol/B3: 4.93496
Sterimol/B4: 6.05392	Sterimol/L: 12.2013

Surface and Volume Properties
Accessible surface: 464.631	Positive charged surface: 226.036	Negative charged surface: 238.595	Volume: 251.625
Hydrophobic surface: 296.581	Hydrophilic surface: 168.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00061845
ASINEX-ZINC00037339