MMsINC Database Search


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MMsINC code: MMs01332722

Type: Neutral
Formula: C₁₆H₁₉ClN₂OS₂

SMILES:

Clc1cc2nc(sc2cc1)SCC(=O)N1CCCCC1CC

InChI:

InChI=1/C16H19ClN2OS2/c1-2-12-5-3-4-8-19(12)15(20)10-21-16-18-13-9-11(17)6-7-14(13)22-16/h6-7,9,12H,2-5,8,10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3124 kcal/mol

Physical Properties
Molecular Weight: 354.926 g/mol	logS: -5.77713	SlogP: 4.8329	Reactive groups: 0

Topological Properties
Globularity: 0.0214787	Sterimol/B1: 2.51591	Sterimol/B2: 2.85735	Sterimol/B3: 3.20619
Sterimol/B4: 7.11547	Sterimol/L: 18.4517

Surface and Volume Properties
Accessible surface: 581.716	Positive charged surface: 321.912	Negative charged surface: 259.804	Volume: 317.25
Hydrophobic surface: 469.445	Hydrophilic surface: 112.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.