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MMsINC code: MMs02862694

Type: Neutral
Formula: C₁₃H₁₅Cl₂NS

SMILES:

Clc1cc2c(scc2CN(CCCl)CC)cc1

InChI:

InChI=1/C13H15Cl2NS/c1-2-16(6-5-14)8-10-9-17-13-4-3-11(15)7-12(10)13/h3-4,7,9H,2,5-6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0648 kcal/mol

Physical Properties
Molecular Weight: 288.242 g/mol	logS: -4.58354	SlogP: 4.8818	Reactive groups: 1

Topological Properties
Globularity: 0.206733	Sterimol/B1: 2.80428	Sterimol/B2: 3.06351	Sterimol/B3: 4.95216
Sterimol/B4: 7.32	Sterimol/L: 11.7474

Surface and Volume Properties
Accessible surface: 483.885	Positive charged surface: 214.643	Negative charged surface: 266.366	Volume: 262.25
Hydrophobic surface: 386.245	Hydrophilic surface: 97.64

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

MMs02862695
PUBCHEM-ZINC02040353