MMsINC Database Search


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MMsINC code: MMs00386641

Type: Neutral
Formula: C₁₈H₁₆ClN₅O₂S

SMILES:

Clc1ccccc1S(=O)(=O)Nc1nc(cc(n1)N=NCc1ccccc1)C

InChI:

InChI=1/C18H16ClN5O2S/c1-13-11-17(23-20-12-14-7-3-2-4-8-14)22-18(21-13)24-27(25,26)16-10-6-5-9-15(16)19/h2-11H,12H2,1H3,(H,21,22,24)/b23-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3101 kcal/mol

Physical Properties
Molecular Weight: 401.878 g/mol	logS: -5.7471	SlogP: 4.78952	Reactive groups: 0

Topological Properties
Globularity: 0.0941953	Sterimol/B1: 2.0115	Sterimol/B2: 3.75965	Sterimol/B3: 4.46353
Sterimol/B4: 9.30135	Sterimol/L: 17.1111

Surface and Volume Properties
Accessible surface: 610.287	Positive charged surface: 299.531	Negative charged surface: 310.757	Volume: 344
Hydrophobic surface: 507	Hydrophilic surface: 103.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.