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MMsINC code: MMs03870748

Type: Ionized
Formula: C₁₇H₁₈ClFN₃O₄S+

SMILES:

Clc1cc(F)ccc1C[NH+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2)CC1

InChI:

InChI=1/C17H17ClFN3O4S/c18-17-10-14(19)5-4-13(17)12-20-6-8-21(9-7-20)27(25,26)16-3-1-2-15(11-16)22(23)24/h1-5,10-11H,6-9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8528 kcal/mol

Physical Properties
Molecular Weight: 414.865 g/mol	logS: -4.90818	SlogP: 1.7431	Reactive groups: 0

Topological Properties
Globularity: 0.115743	Sterimol/B1: 3.05314	Sterimol/B2: 4.79622	Sterimol/B3: 5.42763
Sterimol/B4: 6.11311	Sterimol/L: 15.6812

Surface and Volume Properties
Accessible surface: 607.002	Positive charged surface: 285.67	Negative charged surface: 321.333	Volume: 343.75
Hydrophobic surface: 445.104	Hydrophilic surface: 161.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03870747
PUBCHEM-ZINC06828908