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MMsINC code: MMs03032020

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₂S

SMILES:

ClC(Cl)C(=O)N(Cc1ccc(SC)cc1)CCO

InChI:

InChI=1/C12H15Cl2NO2S/c1-18-10-4-2-9(3-5-10)8-15(6-7-16)12(17)11(13)14/h2-5,11,16H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8919 kcal/mol

Physical Properties
Molecular Weight: 308.229 g/mol	logS: -3.65517	SlogP: 3.2194	Reactive groups: 0

Topological Properties
Globularity: 0.107586	Sterimol/B1: 2.92997	Sterimol/B2: 3.53989	Sterimol/B3: 4.37134
Sterimol/B4: 6.0515	Sterimol/L: 14.5005

Surface and Volume Properties
Accessible surface: 496.869	Positive charged surface: 250.44	Negative charged surface: 246.429	Volume: 267
Hydrophobic surface: 282.069	Hydrophilic surface: 214.8

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.