MMsINC Database Search


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MMsINC code: MMs00902762

Type: Neutral
Formula: C₂₀H₂₂ClFN₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F

InChI:

InChI=1/C20H22ClFN2O3S/c21-16-6-4-15(5-7-16)10-11-23-20(25)18-14-17(8-9-19(18)22)28(26,27)24-12-2-1-3-13-24/h4-9,14H,1-3,10-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.674 kcal/mol

Physical Properties
Molecular Weight: 424.924 g/mol	logS: -5.05736	SlogP: 3.62617	Reactive groups: 0

Topological Properties
Globularity: 0.0475674	Sterimol/B1: 2.56386	Sterimol/B2: 3.77087	Sterimol/B3: 5.02367
Sterimol/B4: 7.74658	Sterimol/L: 20.0175

Surface and Volume Properties
Accessible surface: 678.643	Positive charged surface: 372.675	Negative charged surface: 305.968	Volume: 373.375
Hydrophobic surface: 584.198	Hydrophilic surface: 94.445

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.