MMsINC Database Search


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MMsINC code: MMs02938405

Type: Neutral
Formula: C₁₈H₁₆ClNO₃S

SMILES:

Clc1cc(\C=C(\S(=O)(=O)c2ccccc2)/C#N)c(OCCC)cc1

InChI:

InChI=1/C18H16ClNO3S/c1-2-10-23-18-9-8-15(19)11-14(18)12-17(13-20)24(21,22)16-6-4-3-5-7-16/h3-9,11-12H,2,10H2,1H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3765 kcal/mol

Physical Properties
Molecular Weight: 361.849 g/mol	logS: -5.55586	SlogP: 4.46718	Reactive groups: 0

Topological Properties
Globularity: 0.0772668	Sterimol/B1: 2.54657	Sterimol/B2: 3.27255	Sterimol/B3: 4.55368
Sterimol/B4: 10.5045	Sterimol/L: 14.9676

Surface and Volume Properties
Accessible surface: 608.2	Positive charged surface: 295.169	Negative charged surface: 313.031	Volume: 324.75
Hydrophobic surface: 482.36	Hydrophilic surface: 125.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.