MMsINC Database Search


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MMsINC code: MMs03401998

Type: Neutral
Formula: C₁₉H₂₁ClN₃O₂S+

SMILES:

Clc1ccc2[n+](cc([nH]2)-c2cc(S(=O)(=O)N3CCC(CC3)C)ccc2)c1

InChI:

InChI=1/C19H20ClN3O2S/c1-14-7-9-23(10-8-14)26(24,25)17-4-2-3-15(11-17)18-13-22-12-16(20)5-6-19(22)21-18/h2-6,11-14H,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0945 kcal/mol

Physical Properties
Molecular Weight: 390.915 g/mol	logS: -5.8953	SlogP: 3.4944	Reactive groups: 0

Topological Properties
Globularity: 0.0420818	Sterimol/B1: 2.53881	Sterimol/B2: 2.92775	Sterimol/B3: 5.01869
Sterimol/B4: 7.83946	Sterimol/L: 19.2677

Surface and Volume Properties
Accessible surface: 628.404	Positive charged surface: 380.87	Negative charged surface: 247.534	Volume: 351.125
Hydrophobic surface: 485.539	Hydrophilic surface: 142.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.