MMsINC Database Search


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MMsINC code: MMs02149417

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃S

SMILES:

Clc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C#N

InChI:

InChI=1/C18H17ClN2O3S/c19-17-5-4-6-18(16(17)13-20)24-14-7-9-15(10-8-14)25(22,23)21-11-2-1-3-12-21/h4-10H,1-3,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5857 kcal/mol

Physical Properties
Molecular Weight: 376.864 g/mol	logS: -4.92052	SlogP: 4.17858	Reactive groups: 0

Topological Properties
Globularity: 0.0703586	Sterimol/B1: 2.56042	Sterimol/B2: 3.59068	Sterimol/B3: 3.69034
Sterimol/B4: 7.26853	Sterimol/L: 18.7117

Surface and Volume Properties
Accessible surface: 604.793	Positive charged surface: 321.93	Negative charged surface: 282.863	Volume: 331.875
Hydrophobic surface: 482.484	Hydrophilic surface: 122.309

Pharmacophoric Properties
Hydrogen bond donors: 0	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.