MMsINC Database Search


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MMsINC code: MMs02933177

Type: Neutral
Formula: C₁₈H₁₉Cl₃N₂O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCCC

InChI:

InChI=1/C18H19Cl3N2O3S/c1-2-9-22-18(24)12-23(11-13-3-8-16(20)17(21)10-13)27(25,26)15-6-4-14(19)5-7-15/h3-8,10H,2,9,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5939 kcal/mol

Physical Properties
Molecular Weight: 449.786 g/mol	logS: -5.97076	SlogP: 4.6303	Reactive groups: 0

Topological Properties
Globularity: 0.0759964	Sterimol/B1: 2.71674	Sterimol/B2: 4.2858	Sterimol/B3: 4.89738
Sterimol/B4: 10.2529	Sterimol/L: 16.8656

Surface and Volume Properties
Accessible surface: 665.563	Positive charged surface: 303.581	Negative charged surface: 361.982	Volume: 376.25
Hydrophobic surface: 558.751	Hydrophilic surface: 106.812

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.