MMsINC Database Search


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MMsINC code: MMs02072461

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nc2SC=C(n2c1)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H18ClN3O2S/c1-2-27-18-9-7-16(8-10-18)23-20(26)11-17-13-28-21-24-19(12-25(17)21)14-3-5-15(22)6-4-14/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)=102.697 kcal/mol

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

Topological Properties
Globularity: 0.0484208	Sterimol/B1: 3.46721	Sterimol/B2: 4.25746	Sterimol/B3: 4.47975
Sterimol/B4: 8.68435	Sterimol/L: 19.4353

Surface and Volume Properties
Accessible surface: 687.698	Positive charged surface: 354.153	Negative charged surface: 333.545	Volume: 370.625
Hydrophobic surface: 583.519	Hydrophilic surface: 104.179

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.