MMsINC Database Search


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MMsINC code: MMs01687978

Type: Neutral
Formula: C₁₆H₁₇Cl₂NO₂S

SMILES:

Clc1cc(Cl)ccc1CN(S(=O)(=O)c1cc(ccc1C)C)C

InChI:

InChI=1/C16H17Cl2NO2S/c1-11-4-5-12(2)16(8-11)22(20,21)19(3)10-13-6-7-14(17)9-15(13)18/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9338 kcal/mol

Physical Properties
Molecular Weight: 358.289 g/mol	logS: -5.16931	SlogP: 4.69734	Reactive groups: 0

Topological Properties
Globularity: 0.0990547	Sterimol/B1: 2.15428	Sterimol/B2: 3.78205	Sterimol/B3: 4.52753
Sterimol/B4: 6.26928	Sterimol/L: 17.019

Surface and Volume Properties
Accessible surface: 540.936	Positive charged surface: 268.494	Negative charged surface: 272.442	Volume: 309.625
Hydrophobic surface: 501.685	Hydrophilic surface: 39.251

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.