MMsINC Database Search


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MMsINC code: MMs01950732

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂S

SMILES:

ClC=1C=Cc2nc(cn2C=1)-c1cc(S(=O)(=O)N2CC(CC(C2)C)C)ccc1

InChI:

InChI=1/C20H22ClN3O2S/c1-14-8-15(2)11-24(10-14)27(25,26)18-5-3-4-16(9-18)19-13-23-12-17(21)6-7-20(23)22-19/h3-7,9,12-15H,8,10-11H2,1-2H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7927 kcal/mol

Physical Properties
Molecular Weight: 403.934 g/mol	logS: -4.91298	SlogP: 4.3896	Reactive groups: 0

Topological Properties
Globularity: 0.0980221	Sterimol/B1: 2.5386	Sterimol/B2: 5.25368	Sterimol/B3: 5.85066
Sterimol/B4: 6.64502	Sterimol/L: 18.1383

Surface and Volume Properties
Accessible surface: 644.227	Positive charged surface: 345.39	Negative charged surface: 298.837	Volume: 366
Hydrophobic surface: 517.851	Hydrophilic surface: 126.376

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

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.