MMsINC Database Search


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MMsINC code: MMs03758349

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.346 kcal/mol

Physical Properties
Molecular Weight: 326.76 g/mol	logS: -4.67041	SlogP: 3.1227	Reactive groups: 0

Topological Properties
Globularity: 0.132694	Sterimol/B1: 2.97993	Sterimol/B2: 4.2976	Sterimol/B3: 5.14499
Sterimol/B4: 5.52602	Sterimol/L: 13.9979

Surface and Volume Properties
Accessible surface: 488.809	Positive charged surface: 225.007	Negative charged surface: 263.802	Volume: 261.625
Hydrophobic surface: 370.239	Hydrophilic surface: 118.57

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.