MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00240192

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)C1N(S(=O)(=O)c2ccc(Cl)cc2)CCC1

InChI:

InChI=1/C19H20Cl2N2O3S/c20-15-5-3-14(4-6-15)11-12-22-19(24)18-2-1-13-23(18)27(25,26)17-9-7-16(21)8-10-17/h3-10,18H,1-2,11-13H2,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2768 kcal/mol

Physical Properties
Molecular Weight: 427.352 g/mol	logS: -5.32134	SlogP: 3.50537	Reactive groups: 0

Topological Properties
Globularity: 0.0614213	Sterimol/B1: 3.56679	Sterimol/B2: 4.50259	Sterimol/B3: 4.85675
Sterimol/B4: 7.45688	Sterimol/L: 18.6346

Surface and Volume Properties
Accessible surface: 672.243	Positive charged surface: 330.252	Negative charged surface: 341.991	Volume: 369.25
Hydrophobic surface: 599.514	Hydrophilic surface: 72.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.