MMsINC Database Search


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MMsINC code: MMs02072871

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂S

SMILES:

Clc1ccc(NC(=O)CC=2n3cc(nc3SC=2)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H18ClN3O2S/c1-2-27-18-9-3-14(4-10-18)19-12-25-17(13-28-21(25)24-19)11-20(26)23-16-7-5-15(22)6-8-16/h3-10,12-13H,2,11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.683 kcal/mol

Physical Properties
Molecular Weight: 411.913 g/mol	logS: -6.78291	SlogP: 5.5351	Reactive groups: 0

Topological Properties
Globularity: 0.0521573	Sterimol/B1: 3.15237	Sterimol/B2: 4.08097	Sterimol/B3: 4.41943
Sterimol/B4: 9.31967	Sterimol/L: 18.9471

Surface and Volume Properties
Accessible surface: 693.388	Positive charged surface: 355.3	Negative charged surface: 338.088	Volume: 374.25
Hydrophobic surface: 589.308	Hydrophilic surface: 104.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.