MMsINC Database Search


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MMsINC code: MMs02555213

Type: Neutral
Formula: C₁₇H₁₈ClNO₂S

SMILES:

Clc1ccc(cc1)-c1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C17H18ClNO2S/c18-16-8-4-14(5-9-16)15-6-10-17(11-7-15)22(20,21)19-12-2-1-3-13-19/h4-11H,1-3,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8333 kcal/mol

Physical Properties
Molecular Weight: 335.855 g/mol	logS: -5.21326	SlogP: 4.1816	Reactive groups: 0

Topological Properties
Globularity: 0.0596847	Sterimol/B1: 2.42287	Sterimol/B2: 3.52839	Sterimol/B3: 4.33497
Sterimol/B4: 4.83312	Sterimol/L: 17.9595

Surface and Volume Properties
Accessible surface: 553.3	Positive charged surface: 279.019	Negative charged surface: 263.21	Volume: 303.625
Hydrophobic surface: 499.643	Hydrophilic surface: 53.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.