MMsINC Database Search


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MMsINC code: MMs02835449

Type: Neutral
Formula: C₂₁H₂₂ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)\C(=C\c2ccc(OCCCCCC)cc2)\C#N)cc1

InChI:

InChI=1/C21H22ClNO3S/c1-2-3-4-5-14-26-19-10-6-17(7-11-19)15-21(16-23)27(24,25)20-12-8-18(22)9-13-20/h6-13,15H,2-5,14H2,1H3/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7515 kcal/mol

Physical Properties
Molecular Weight: 403.93 g/mol	logS: -7.10152	SlogP: 5.63748	Reactive groups: 0

Topological Properties
Globularity: 0.0305694	Sterimol/B1: 4.16669	Sterimol/B2: 4.58969	Sterimol/B3: 4.66859
Sterimol/B4: 5.00702	Sterimol/L: 23.012

Surface and Volume Properties
Accessible surface: 697.988	Positive charged surface: 371.949	Negative charged surface: 326.04	Volume: 377
Hydrophobic surface: 564.077	Hydrophilic surface: 133.911

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.