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MMsINC code: MMs00347129

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₄S

SMILES:

Clc1cc([N+](=O)[O-])ccc1NCCCNS(=O)(=O)c1ccccc1

InChI:

InChI=1/C15H16ClN3O4S/c16-14-11-12(19(20)21)7-8-15(14)17-9-4-10-18-24(22,23)13-5-2-1-3-6-13/h1-3,5-8,11,17-18H,4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.908 kcal/mol

Physical Properties
Molecular Weight: 369.829 g/mol	logS: -4.53995	SlogP: 3.0287	Reactive groups: 0

Topological Properties
Globularity: 0.0415347	Sterimol/B1: 2.56528	Sterimol/B2: 2.87497	Sterimol/B3: 5.07504
Sterimol/B4: 7.00713	Sterimol/L: 18.1107

Surface and Volume Properties
Accessible surface: 601.238	Positive charged surface: 267.863	Negative charged surface: 333.374	Volume: 311.625
Hydrophobic surface: 426.361	Hydrophilic surface: 174.877

Pharmacophoric Properties
Hydrogen bond donors: 2	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.