MMsINC Database Search


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MMsINC code: MMs00135524

Type: Neutral
Formula: C₁₂H₁₂ClNO₂S

SMILES:

Clc1ccc(cc1)CC(=O)NC1CCSC1=O

InChI:

InChI=1/C12H12ClNO2S/c13-9-3-1-8(2-4-9)7-11(15)14-10-5-6-17-12(10)16/h1-4,10H,5-7H2,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2228 kcal/mol

Physical Properties
Molecular Weight: 269.752 g/mol	logS: -4.05657	SlogP: 2.03077	Reactive groups: 0

Topological Properties
Globularity: 0.0705593	Sterimol/B1: 2.45249	Sterimol/B2: 3.43318	Sterimol/B3: 3.60876
Sterimol/B4: 5.4304	Sterimol/L: 15.6697

Surface and Volume Properties
Accessible surface: 475.921	Positive charged surface: 243.443	Negative charged surface: 232.477	Volume: 233.25
Hydrophobic surface: 350.987	Hydrophilic surface: 124.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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.