MMsINC Database Search


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MMsINC code: MMs00169636

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

InChI:

InChI=1/C20H22Cl2N2O3S/c21-17-3-1-15(2-4-17)9-12-23-20(25)16-10-13-24(14-11-16)28(26,27)19-7-5-18(22)6-8-19/h1-8,16H,9-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9389 kcal/mol

Physical Properties
Molecular Weight: 441.379 g/mol	logS: -5.07782	SlogP: 3.75297	Reactive groups: 0

Topological Properties
Globularity: 0.0394417	Sterimol/B1: 3.1191	Sterimol/B2: 3.30965	Sterimol/B3: 4.87718
Sterimol/B4: 5.31778	Sterimol/L: 23.5675

Surface and Volume Properties
Accessible surface: 699.93	Positive charged surface: 349.408	Negative charged surface: 350.521	Volume: 385.25
Hydrophobic surface: 608.01	Hydrophilic surface: 91.92

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.