MMsINC Database Search


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MMsINC code: MMs02121054

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H11ClN2O4S/c1-15(10-5-3-2-4-6-10)21(19,20)11-7-8-12(14)13(9-11)16(17)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8043 kcal/mol

Physical Properties
Molecular Weight: 326.76 g/mol	logS: -4.64682	SlogP: 3.0733	Reactive groups: 0

Topological Properties
Globularity: 0.0810066	Sterimol/B1: 2.27364	Sterimol/B2: 2.47511	Sterimol/B3: 4.76186
Sterimol/B4: 7.01232	Sterimol/L: 14.3767

Surface and Volume Properties
Accessible surface: 494.849	Positive charged surface: 204.6	Negative charged surface: 290.248	Volume: 262.625
Hydrophobic surface: 366.04	Hydrophilic surface: 128.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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.