MMsINC Database Search


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MMsINC code: MMs00858533

Type: Neutral
Formula: C₁₆H₁₆ClN₅O₂S

SMILES:

Clc1ccccc1S(=O)(=O)Nc1nc(cc(n1)-n1nc(cc1C)C)C

InChI:

InChI=1/C16H16ClN5O2S/c1-10-9-15(22-12(3)8-11(2)20-22)19-16(18-10)21-25(23,24)14-7-5-4-6-13(14)17/h4-9H,1-3H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6657 kcal/mol

Physical Properties
Molecular Weight: 377.856 g/mol	logS: -4.69095	SlogP: 3.04176	Reactive groups: 0

Topological Properties
Globularity: 0.0776573	Sterimol/B1: 3.8803	Sterimol/B2: 3.89931	Sterimol/B3: 4.75754
Sterimol/B4: 6.24248	Sterimol/L: 15.9538

Surface and Volume Properties
Accessible surface: 586.7	Positive charged surface: 304.558	Negative charged surface: 282.142	Volume: 326.75
Hydrophobic surface: 475.81	Hydrophilic surface: 110.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.