MMsINC Database Search


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MMsINC code: MMs00354084

Type: Neutral
Formula: C₁₆H₁₈ClN₃OS₂

SMILES:

ClCC\N=C\1/S\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N/1CC

InChI:

InChI=1/C16H18ClN3OS2/c1-3-19-11-7-5-6-8-12(11)22-15(19)13-14(21)20(4-2)16(23-13)18-10-9-17/h5-8H,3-4,9-10H2,1-2H3/b15-13-,18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.507 kcal/mol

Physical Properties
Molecular Weight: 367.925 g/mol	logS: -5.14903	SlogP: 3.9778	Reactive groups: 1

Topological Properties
Globularity: 0.0598128	Sterimol/B1: 2.32138	Sterimol/B2: 2.50783	Sterimol/B3: 5.62829
Sterimol/B4: 6.13872	Sterimol/L: 18.3754

Surface and Volume Properties
Accessible surface: 573.94	Positive charged surface: 297.744	Negative charged surface: 276.196	Volume: 322
Hydrophobic surface: 344.358	Hydrophilic surface: 229.582

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.