MMsINC Database Search


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MMsINC code: MMs00167365

Type: Neutral
Formula: C₁₉H₂₇ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NC2CCCCC2)ccc1C

InChI:

InChI=1/C19H27ClN2O3S/c1-14-7-8-17(13-18(14)20)26(24,25)22-11-9-15(10-12-22)19(23)21-16-5-3-2-4-6-16/h7-8,13,15-16H,2-6,9-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7496 kcal/mol

Physical Properties
Molecular Weight: 398.955 g/mol	logS: -4.14577	SlogP: 3.49802	Reactive groups: 0

Topological Properties
Globularity: 0.0490991	Sterimol/B1: 2.81269	Sterimol/B2: 2.82061	Sterimol/B3: 5.27456
Sterimol/B4: 5.4049	Sterimol/L: 20.3467

Surface and Volume Properties
Accessible surface: 653.586	Positive charged surface: 411.887	Negative charged surface: 241.699	Volume: 366.125
Hydrophobic surface: 566.36	Hydrophilic surface: 87.226

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.