MMsINC Database Search


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MMsINC code: MMs01363458

Type: Neutral
Formula: C₂₃H₂₃Cl₂NO₂S

SMILES:

Clc1cc(Cl)ccc1CN(S(=O)(=O)c1cc(ccc1C)C)C(C)c1ccccc1

InChI:

InChI=1/C23H23Cl2NO2S/c1-16-9-10-17(2)23(13-16)29(27,28)26(18(3)19-7-5-4-6-8-19)15-20-11-12-21(24)14-22(20)25/h4-14,18H,15H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.57 kcal/mol

Physical Properties
Molecular Weight: 448.414 g/mol	logS: -7.26442	SlogP: 6.92424	Reactive groups: 0

Topological Properties
Globularity: 0.124771	Sterimol/B1: 2.54587	Sterimol/B2: 4.29846	Sterimol/B3: 4.34453
Sterimol/B4: 6.95179	Sterimol/L: 16.7545

Surface and Volume Properties
Accessible surface: 604.486	Positive charged surface: 315.96	Negative charged surface: 288.526	Volume: 400.5
Hydrophobic surface: 561.562	Hydrophilic surface: 42.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.