MMsINC Database Search


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MMsINC code: MMs03133141

Type: Neutral
Formula: C₁₇H₁₅Cl₄NO₂S

SMILES:

Clc1ccc(SC(NC(=O)Cc2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1

InChI:

InChI=1/C17H15Cl4NO2S/c1-24-13-6-2-11(3-7-13)10-15(23)22-16(17(19,20)21)25-14-8-4-12(18)5-9-14/h2-9,16H,10H2,1H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.385 kcal/mol

Physical Properties
Molecular Weight: 439.19 g/mol	logS: -7.48138	SlogP: 5.91577	Reactive groups: 0

Topological Properties
Globularity: 0.0896678	Sterimol/B1: 3.59864	Sterimol/B2: 3.71187	Sterimol/B3: 5.44041
Sterimol/B4: 7.72398	Sterimol/L: 15.2561

Surface and Volume Properties
Accessible surface: 648.859	Positive charged surface: 272.455	Negative charged surface: 376.404	Volume: 357.875
Hydrophobic surface: 444.205	Hydrophilic surface: 204.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.