MMsINC Database Search


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MMsINC code: MMs00165611

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NC1CCCCC1

InChI:

InChI=1/C17H23ClN2O3S/c18-16-9-8-14(24(22,23)20-10-4-5-11-20)12-15(16)17(21)19-13-6-2-1-3-7-13/h8-9,12-13H,1-7,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4806 kcal/mol

Physical Properties
Molecular Weight: 370.901 g/mol	logS: -4.20238	SlogP: 3.187	Reactive groups: 0

Topological Properties
Globularity: 0.0674976	Sterimol/B1: 3.58242	Sterimol/B2: 4.08139	Sterimol/B3: 4.08199
Sterimol/B4: 7.36996	Sterimol/L: 15.9947

Surface and Volume Properties
Accessible surface: 603.331	Positive charged surface: 386.461	Negative charged surface: 216.871	Volume: 333.75
Hydrophobic surface: 520.049	Hydrophilic surface: 83.282

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.