MMsINC Database Search


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MMsINC code: MMs00339571

Type: Neutral
Formula: C₁₉H₂₇ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC2CCCCCC2)cc1

InChI:

InChI=1/C19H27ClN2O3S/c20-16-7-9-18(10-8-16)26(24,25)22-13-11-15(12-14-22)19(23)21-17-5-3-1-2-4-6-17/h7-10,15,17H,1-6,11-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5402 kcal/mol

Physical Properties
Molecular Weight: 398.955 g/mol	logS: -4.50052	SlogP: 3.5797	Reactive groups: 0

Topological Properties
Globularity: 0.0525951	Sterimol/B1: 2.99717	Sterimol/B2: 3.41959	Sterimol/B3: 4.37979
Sterimol/B4: 5.1572	Sterimol/L: 20.508

Surface and Volume Properties
Accessible surface: 642.098	Positive charged surface: 391.928	Negative charged surface: 250.17	Volume: 364.75
Hydrophobic surface: 556.424	Hydrophilic surface: 85.674

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.