MMsINC Database Search


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MMsINC code: MMs03634799

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccccc2C)cc1

InChI:

InChI=1/C21H20ClN3O3S/c1-16-5-2-3-7-20(16)25(29(27,28)19-10-8-18(22)9-11-19)15-21(26)24-14-17-6-4-12-23-13-17/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7606 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -4.69939	SlogP: 3.82152	Reactive groups: 0

Topological Properties
Globularity: 0.0861214	Sterimol/B1: 2.40422	Sterimol/B2: 5.87985	Sterimol/B3: 6.02927
Sterimol/B4: 6.40381	Sterimol/L: 18.1214

Surface and Volume Properties
Accessible surface: 661.294	Positive charged surface: 366.238	Negative charged surface: 295.056	Volume: 382
Hydrophobic surface: 558.392	Hydrophilic surface: 102.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.