MMsINC Database Search


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MMsINC code: MMs01922961

Type: Neutral
Formula: C₁₈H₁₈ClNO₃S₂

SMILES:

Clc1ccccc1\C=C\C(=O)N(Cc1sccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C18H18ClNO3S2/c19-17-6-2-1-4-14(17)7-8-18(21)20(12-16-5-3-10-24-16)15-9-11-25(22,23)13-15/h1-8,10,15H,9,11-13H2/b8-7+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3843 kcal/mol

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

Topological Properties
Globularity: 0.0964965	Sterimol/B1: 2.96023	Sterimol/B2: 4.40862	Sterimol/B3: 5.72268
Sterimol/B4: 5.95287	Sterimol/L: 15.9808

Surface and Volume Properties
Accessible surface: 602.373	Positive charged surface: 270.782	Negative charged surface: 331.592	Volume: 342.25
Hydrophobic surface: 501.971	Hydrophilic surface: 100.402

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.