MMsINC Database Search


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MMsINC code: MMs02126464

Type: Ionized
Formula: C₁₂H₁₀ClN₂O₅S-

SMILES:

Clc1cc(NCc2occc2)c(cc1OS(=O)N)C(=O)[O-]

InChI:

InChI=1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-19-7)8(12(16)17)4-11(9)20-21(14)18/h1-5,15H,6,14H2,(H,16,17)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5177 kcal/mol

Physical Properties
Molecular Weight: 329.74 g/mol	logS: -4.17382	SlogP: 1.0912	Reactive groups: 0

Topological Properties
Globularity: 0.0135836	Sterimol/B1: 2.81079	Sterimol/B2: 2.90464	Sterimol/B3: 4.52352
Sterimol/B4: 5.85441	Sterimol/L: 16.568

Surface and Volume Properties
Accessible surface: 515.383	Positive charged surface: 225.974	Negative charged surface: 289.409	Volume: 261.25
Hydrophobic surface: 301.3	Hydrophilic surface: 214.083

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02126463
LOPAC-ZINC04689153