MMsINC Database Search


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MMsINC code: MMs02322824

Type: Tautomer
Formula: C₂₂H₂₂Cl₂N₂S

SMILES:

ClCCN(CCN1c2c3c(ccc2Sc2c1cccc2)cccc3)CCCl

InChI:

InChI=1/C22H22Cl2N2S/c23-11-13-25(14-12-24)15-16-26-19-7-3-4-8-20(19)27-21-10-9-17-5-1-2-6-18(17)22(21)26/h1-10H,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.161 kcal/mol

Physical Properties
Molecular Weight: 417.404 g/mol	logS: -7.04653	SlogP: 6.2221	Reactive groups: 1

Topological Properties
Globularity: 0.330436	Sterimol/B1: 2.40686	Sterimol/B2: 3.10846	Sterimol/B3: 7.42781
Sterimol/B4: 10.6037	Sterimol/L: 13.8021

Surface and Volume Properties
Accessible surface: 662.661	Positive charged surface: 318.775	Negative charged surface: 337.886	Volume: 389.625
Hydrophobic surface: 482.374	Hydrophilic surface: 180.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs02322823
NCID-ZINC01690559