MMsINC Database Search


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MMsINC code: MMs02858120

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₃S

SMILES:

ClC(SCCCl)CC(=O)Nc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C13H15Cl2NO3S/c14-5-6-20-11(15)8-12(17)16-10-3-1-9(2-4-10)7-13(18)19/h1-4,11H,5-8H2,(H,16,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8939 kcal/mol

Physical Properties
Molecular Weight: 336.239 g/mol	logS: -3.90293	SlogP: 3.59907	Reactive groups: 1

Topological Properties
Globularity: 0.0275459	Sterimol/B1: 2.84739	Sterimol/B2: 3.17366	Sterimol/B3: 3.78057
Sterimol/B4: 5.2418	Sterimol/L: 19.3231

Surface and Volume Properties
Accessible surface: 566.808	Positive charged surface: 299.091	Negative charged surface: 267.717	Volume: 284.625
Hydrophobic surface: 290.313	Hydrophilic surface: 276.495

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02858121
PUBCHEM-ZINC02028243