MMsINC Database Search


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MMsINC code: MMs02106917

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄S

SMILES:

Clc1cccc(N\C=C(\S(=O)(=O)c2ccccc2)/[N+](=O)[O-])c1C

InChI:

InChI=1/C15H13ClN2O4S/c1-11-13(16)8-5-9-14(11)17-10-15(18(19)20)23(21,22)12-6-3-2-4-7-12/h2-10,17H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0924 kcal/mol

Physical Properties
Molecular Weight: 352.798 g/mol	logS: -5.16592	SlogP: 3.60982	Reactive groups: 1

Topological Properties
Globularity: 0.0756859	Sterimol/B1: 2.75308	Sterimol/B2: 2.92427	Sterimol/B3: 5.05767
Sterimol/B4: 6.70475	Sterimol/L: 15.955

Surface and Volume Properties
Accessible surface: 542.517	Positive charged surface: 210.923	Negative charged surface: 331.593	Volume: 294.5
Hydrophobic surface: 428.007	Hydrophilic surface: 114.51

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.