MMsINC Database Search


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MMsINC code: MMs03635344

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2ccncc2)ccc1

InChI:

InChI=1/C21H20ClN3O3S/c1-16-5-7-20(8-6-16)29(27,28)25(19-4-2-3-18(22)13-19)15-21(26)24-14-17-9-11-23-12-10-17/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)=79.0813 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -5.01284	SlogP: 3.82152	Reactive groups: 0

Topological Properties
Globularity: 0.0874161	Sterimol/B1: 2.26175	Sterimol/B2: 3.29668	Sterimol/B3: 5.09841
Sterimol/B4: 11.0189	Sterimol/L: 17.1566

Surface and Volume Properties
Accessible surface: 692.68	Positive charged surface: 393.476	Negative charged surface: 299.203	Volume: 386.25
Hydrophobic surface: 589.776	Hydrophilic surface: 102.904

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.