MMsINC Database Search


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MMsINC code: MMs02285501

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0842 kcal/mol

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

Topological Properties
Globularity: 0.166319	Sterimol/B1: 2.36398	Sterimol/B2: 2.42233	Sterimol/B3: 5.11221
Sterimol/B4: 6.92281	Sterimol/L: 13.6063

Surface and Volume Properties
Accessible surface: 480.567	Positive charged surface: 201.488	Negative charged surface: 279.079	Volume: 261.625
Hydrophobic surface: 373.094	Hydrophilic surface: 107.473

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.