MMsINC Database Search


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MMsINC code: MMs01914150

Type: Neutral
Formula: C₁₈H₁₈ClNO₃S₂

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N(Cc1sccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C18H18ClNO3S2/c19-15-6-3-14(4-7-15)5-8-18(21)20(12-17-2-1-10-24-17)16-9-11-25(22,23)13-16/h1-8,10,16H,9,11-13H2/b8-5+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8839 kcal/mol

Physical Properties
Molecular Weight: 395.931 g/mol	logS: -4.70148	SlogP: 3.897	Reactive groups: 0

Topological Properties
Globularity: 0.118178	Sterimol/B1: 2.52138	Sterimol/B2: 3.05426	Sterimol/B3: 4.74429
Sterimol/B4: 9.76466	Sterimol/L: 15.9588

Surface and Volume Properties
Accessible surface: 611.45	Positive charged surface: 259.214	Negative charged surface: 352.236	Volume: 342.375
Hydrophobic surface: 506.769	Hydrophilic surface: 104.681

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.