MMsINC Database Search


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MMsINC code: MMs02644763

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2cc(ccc2C)C)cc1

InChI:

InChI=1/C14H13ClN2O4S/c1-9-3-4-10(2)12(7-9)16-22(20,21)14-6-5-11(15)8-13(14)17(18)19/h3-8,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3171 kcal/mol

Physical Properties
Molecular Weight: 340.787 g/mol	logS: -5.20563	SlogP: 3.66584	Reactive groups: 0

Topological Properties
Globularity: 0.15338	Sterimol/B1: 2.16829	Sterimol/B2: 3.61269	Sterimol/B3: 4.63819
Sterimol/B4: 8.05743	Sterimol/L: 13.3274

Surface and Volume Properties
Accessible surface: 503.945	Positive charged surface: 203.67	Negative charged surface: 300.275	Volume: 277.25
Hydrophobic surface: 383.404	Hydrophilic surface: 120.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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.