MMsINC Database Search


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MMsINC code: MMs01636491

Type: Neutral
Formula: C₁₈H₁₆ClNOS₂

SMILES:

Clc1c2c(cccc2SCC(=O)N(Cc2sccc2)C)ccc1

InChI:

InChI=1/C18H16ClNOS2/c1-20(11-14-7-4-10-22-14)17(21)12-23-16-9-3-6-13-5-2-8-15(19)18(13)16/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.22 kcal/mol

Physical Properties
Molecular Weight: 361.917 g/mol	logS: -6.6596	SlogP: 5.5718	Reactive groups: 0

Topological Properties
Globularity: 0.0579298	Sterimol/B1: 2.53436	Sterimol/B2: 3.15658	Sterimol/B3: 4.62693
Sterimol/B4: 7.07347	Sterimol/L: 16.8011

Surface and Volume Properties
Accessible surface: 581.047	Positive charged surface: 297.046	Negative charged surface: 273.61	Volume: 323.875
Hydrophobic surface: 536.142	Hydrophilic surface: 44.905

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

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Ions/Tautomers related molecules: no related molecules available.