MMsINC Database Search


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MMsINC code: MMs00881786

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C18H25ClN2O3S/c19-15-6-8-17(9-7-15)25(23,24)21-12-10-14(11-13-21)18(22)20-16-4-2-1-3-5-16/h6-9,14,16H,1-5,10-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4956 kcal/mol

Physical Properties
Molecular Weight: 384.928 g/mol	logS: -3.9853	SlogP: 3.1896	Reactive groups: 0

Topological Properties
Globularity: 0.0529946	Sterimol/B1: 2.92421	Sterimol/B2: 3.66398	Sterimol/B3: 4.4182
Sterimol/B4: 5.47018	Sterimol/L: 20.1914

Surface and Volume Properties
Accessible surface: 626.399	Positive charged surface: 383.544	Negative charged surface: 242.856	Volume: 349.25
Hydrophobic surface: 539.035	Hydrophilic surface: 87.364

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.