MMsINC Database Search


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MMsINC code: MMs01358645

Type: Neutral
Formula: C₁₈H₂₄ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)CCC(OCC(=O)N2C(CCCC2C)C)=O)cc1

InChI:

InChI=1/C18H24ClNO5S/c1-13-4-3-5-14(2)20(13)17(21)12-25-18(22)10-11-26(23,24)16-8-6-15(19)7-9-16/h6-9,13-14H,3-5,10-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.205 kcal/mol

Physical Properties
Molecular Weight: 401.911 g/mol	logS: -4.0251	SlogP: 2.8365	Reactive groups: 1

Topological Properties
Globularity: 0.0453455	Sterimol/B1: 2.321	Sterimol/B2: 2.57373	Sterimol/B3: 5.38121
Sterimol/B4: 6.27868	Sterimol/L: 20.2624

Surface and Volume Properties
Accessible surface: 659.987	Positive charged surface: 368.549	Negative charged surface: 291.438	Volume: 358.25
Hydrophobic surface: 506.431	Hydrophilic surface: 153.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.