MMsINC Database Search


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MMsINC code: MMs01636552

Type: Neutral
Formula: C₁₆H₁₃ClN₂OS₂

SMILES:

Clc1ccc(NC(=O)CSCc2sc3c(n2)cccc3)cc1

InChI:

InChI=1/C16H13ClN2OS2/c17-11-5-7-12(8-6-11)18-15(20)9-21-10-16-19-13-3-1-2-4-14(13)22-16/h1-8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9715 kcal/mol

Physical Properties
Molecular Weight: 348.878 g/mol	logS: -5.59797	SlogP: 5.088	Reactive groups: 0

Topological Properties
Globularity: 0.0387593	Sterimol/B1: 2.88249	Sterimol/B2: 3.55208	Sterimol/B3: 4.75718
Sterimol/B4: 5.13974	Sterimol/L: 19.9983

Surface and Volume Properties
Accessible surface: 596.862	Positive charged surface: 286.521	Negative charged surface: 310.341	Volume: 301.75
Hydrophobic surface: 496.821	Hydrophilic surface: 100.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.