MMsINC Database Search


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MMsINC code: MMs02232095

Type: Neutral
Formula: C₁₂H₁₃ClO₃S

SMILES:

ClCC(=O)CCSc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C12H13ClO3S/c1-16-12(15)9-2-4-11(5-3-9)17-7-6-10(14)8-13/h2-5H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2882 kcal/mol

Physical Properties
Molecular Weight: 272.752 g/mol	logS: -3.76656	SlogP: 2.7633	Reactive groups: 1

Topological Properties
Globularity: 0.0119669	Sterimol/B1: 2.37515	Sterimol/B2: 2.37666	Sterimol/B3: 2.97447
Sterimol/B4: 6.37077	Sterimol/L: 16.7296

Surface and Volume Properties
Accessible surface: 502.488	Positive charged surface: 281.949	Negative charged surface: 220.539	Volume: 245.75
Hydrophobic surface: 326.359	Hydrophilic surface: 176.129

Pharmacophoric Properties
Hydrogen bond donors: 0	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.