MMsINC Database Search


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MMsINC code: MMs00089516

Type: Neutral
Formula: C₁₄H₁₃Cl₂NOS

SMILES:

Clc1c2c(sc1C(=O)N1CCCCC1)cc(Cl)cc2

InChI:

InChI=1/C14H13Cl2NOS/c15-9-4-5-10-11(8-9)19-13(12(10)16)14(18)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8877 kcal/mol

Physical Properties
Molecular Weight: 314.236 g/mol	logS: -5.3011	SlogP: 4.8342	Reactive groups: 0

Topological Properties
Globularity: 0.0766787	Sterimol/B1: 2.55538	Sterimol/B2: 4.22375	Sterimol/B3: 4.25199
Sterimol/B4: 4.55398	Sterimol/L: 15.0717

Surface and Volume Properties
Accessible surface: 497.788	Positive charged surface: 236.927	Negative charged surface: 255.866	Volume: 267
Hydrophobic surface: 470.225	Hydrophilic surface: 27.563

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.