MMsINC Database Search


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MMsINC code: MMs02891261

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(S(=O)(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C14H13ClN2O4S/c15-12-6-7-14(13(10-12)17(18)19)22(20,21)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5458 kcal/mol

Physical Properties
Molecular Weight: 340.787 g/mol	logS: -4.57675	SlogP: 2.76917	Reactive groups: 0

Topological Properties
Globularity: 0.169877	Sterimol/B1: 4.15338	Sterimol/B2: 4.24946	Sterimol/B3: 4.49205
Sterimol/B4: 6.12179	Sterimol/L: 13.9905

Surface and Volume Properties
Accessible surface: 533.335	Positive charged surface: 219.082	Negative charged surface: 314.253	Volume: 279.75
Hydrophobic surface: 404.39	Hydrophilic surface: 128.945

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.