MMsINC Database Search


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MMsINC code: MMs03326782

Type: Neutral
Formula: C₁₂H₁₉Cl₂NO₃S

SMILES:

ClC(SCCCl)CC(=O)NC1CCC(CC1)C(O)=O

InChI:

InChI=1/C12H19Cl2NO3S/c13-5-6-19-10(14)7-11(16)15-9-3-1-8(2-4-9)12(17)18/h8-10H,1-7H2,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3005 kcal/mol

Physical Properties
Molecular Weight: 328.26 g/mol	logS: -2.75644	SlogP: 3.0929	Reactive groups: 1

Topological Properties
Globularity: 0.0388061	Sterimol/B1: 2.63244	Sterimol/B2: 3.03624	Sterimol/B3: 3.8206
Sterimol/B4: 5.69846	Sterimol/L: 19.243

Surface and Volume Properties
Accessible surface: 560.207	Positive charged surface: 322.622	Negative charged surface: 237.585	Volume: 283.625
Hydrophobic surface: 280.845	Hydrophilic surface: 279.362

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

MMs03326783
PUBCHEM-ZINC05621443