MMsINC Database Search


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MMsINC code: MMs01384258

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(C)C)C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C16H16ClN3O5S/c1-10-4-6-12(20(22)23)9-14(10)18-16(21)11-5-7-13(17)15(8-11)26(24,25)19(2)3/h4-9H,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.816 kcal/mol

Physical Properties
Molecular Weight: 397.839 g/mol	logS: -4.95342	SlogP: 3.05922	Reactive groups: 0

Topological Properties
Globularity: 0.0300929	Sterimol/B1: 2.41571	Sterimol/B2: 3.36351	Sterimol/B3: 3.90162
Sterimol/B4: 8.24667	Sterimol/L: 16.9022

Surface and Volume Properties
Accessible surface: 588.857	Positive charged surface: 295.379	Negative charged surface: 293.478	Volume: 328
Hydrophobic surface: 422.004	Hydrophilic surface: 166.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.