MMsINC Database Search


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MMsINC code: MMs01377070

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂S

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)CCC(=O)c1sc(Cl)cc1

InChI:

InChI=1/C18H18Cl2N2O2S/c19-13-3-1-2-4-14(13)21-9-11-22(12-10-21)18(24)8-5-15(23)16-6-7-17(20)25-16/h1-4,6-7H,5,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.908 kcal/mol

Physical Properties
Molecular Weight: 397.326 g/mol	logS: -4.97731	SlogP: 4.3666	Reactive groups: 0

Topological Properties
Globularity: 0.0542112	Sterimol/B1: 2.14482	Sterimol/B2: 2.52262	Sterimol/B3: 5.59778
Sterimol/B4: 5.91891	Sterimol/L: 20.3625

Surface and Volume Properties
Accessible surface: 633.249	Positive charged surface: 313.307	Negative charged surface: 319.942	Volume: 346.5
Hydrophobic surface: 559.236	Hydrophilic surface: 74.013

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.