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MMsINC code: MMs03156427

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S

SMILES:

Clc1cc([N+](=O)[O-])ccc1N1CC(N(S(=O)(=O)c2ccccc2)CC1)C

InChI:

InChI=1/C17H18ClN3O4S/c1-13-12-19(17-8-7-14(21(22)23)11-16(17)18)9-10-20(13)26(24,25)15-5-3-2-4-6-15/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.635 kcal/mol

Physical Properties
Molecular Weight: 395.867 g/mol	logS: -5.02076	SlogP: 3.1476	Reactive groups: 0

Topological Properties
Globularity: 0.0784368	Sterimol/B1: 2.17977	Sterimol/B2: 4.52703	Sterimol/B3: 4.54339
Sterimol/B4: 6.17778	Sterimol/L: 18.1537

Surface and Volume Properties
Accessible surface: 586.965	Positive charged surface: 271.53	Negative charged surface: 315.434	Volume: 332.125
Hydrophobic surface: 434.711	Hydrophilic surface: 152.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.