MMsINC Database Search


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MMsINC code: MMs01985026

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂O₃S

SMILES:

Clc1ccc(Cl)cc1NC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1

InChI:

InChI=1/C19H22Cl2N2O3S/c1-3-11-23(12-4-2)27(25,26)16-8-5-14(6-9-16)19(24)22-18-13-15(20)7-10-17(18)21/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4183 kcal/mol

Physical Properties
Molecular Weight: 429.368 g/mol	logS: -5.79497	SlogP: 5.0564	Reactive groups: 0

Topological Properties
Globularity: 0.0545883	Sterimol/B1: 1.969	Sterimol/B2: 3.23406	Sterimol/B3: 5.20018
Sterimol/B4: 8.3718	Sterimol/L: 19.0337

Surface and Volume Properties
Accessible surface: 674.099	Positive charged surface: 327.764	Negative charged surface: 346.335	Volume: 379.625
Hydrophobic surface: 543.137	Hydrophilic surface: 130.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.