MMsINC Database Search


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MMsINC code: MMs00175028

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₄S

SMILES:

Clc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1cccnc1

InChI:

InChI=1/C21H20ClN3O4S/c22-19-11-18(30(27,28)25-14-16-5-2-1-3-6-16)8-9-20(19)29-15-21(26)24-13-17-7-4-10-23-12-17/h1-12,25H,13-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9159 kcal/mol

Physical Properties
Molecular Weight: 445.927 g/mol	logS: -4.45776	SlogP: 3.4415	Reactive groups: 0

Topological Properties
Globularity: 0.0389665	Sterimol/B1: 2.91188	Sterimol/B2: 4.72141	Sterimol/B3: 4.81565
Sterimol/B4: 7.55373	Sterimol/L: 22.3117

Surface and Volume Properties
Accessible surface: 742.488	Positive charged surface: 406.861	Negative charged surface: 335.626	Volume: 391.625
Hydrophobic surface: 583.698	Hydrophilic surface: 158.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.