MMsINC Database Search


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MMsINC code: MMs02002055

Type: Neutral
Formula: C₂₀H₁₇ClN₃O₂S+

SMILES:

Clc1ccc(OCC(=O)Nc2[n+]3c([nH]c2-c2sccc2)cc(cc3)C)cc1

InChI:

InChI=1/C20H16ClN3O2S/c1-13-8-9-24-17(11-13)22-19(16-3-2-10-27-16)20(24)23-18(25)12-26-15-6-4-14(21)5-7-15/h2-11H,12H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.801 kcal/mol

Physical Properties
Molecular Weight: 398.894 g/mol	logS: -7.16691	SlogP: 4.46122	Reactive groups: 0

Topological Properties
Globularity: 0.0456668	Sterimol/B1: 2.42567	Sterimol/B2: 3.54531	Sterimol/B3: 3.67621
Sterimol/B4: 11.363	Sterimol/L: 18.2054

Surface and Volume Properties
Accessible surface: 665.436	Positive charged surface: 349.874	Negative charged surface: 315.563	Volume: 358.125
Hydrophobic surface: 566.409	Hydrophilic surface: 99.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.