MMsINC Database Search


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MMsINC code: MMs02556400

Type: Neutral
Formula: C₁₇H₁₆Cl₄N₂O₂S

SMILES:

Clc1c(C)c(Cl)ccc1S(=O)(=O)N1CCN(CC1)c1cc(Cl)ccc1Cl

InChI:

InChI=1/C17H16Cl4N2O2S/c1-11-13(19)4-5-16(17(11)21)26(24,25)23-8-6-22(7-9-23)15-10-12(18)2-3-14(15)20/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.777 kcal/mol

Physical Properties
Molecular Weight: 454.205 g/mol	logS: -6.26666	SlogP: 5.11952	Reactive groups: 0

Topological Properties
Globularity: 0.0778233	Sterimol/B1: 2.13265	Sterimol/B2: 4.01781	Sterimol/B3: 4.5756
Sterimol/B4: 6.87885	Sterimol/L: 17.973

Surface and Volume Properties
Accessible surface: 610.386	Positive charged surface: 251.081	Negative charged surface: 359.305	Volume: 361.125
Hydrophobic surface: 551.257	Hydrophilic surface: 59.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.