MMsINC Database Search


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MMsINC code: MMs02158810

Type: Neutral
Formula: C₁₆H₂₂ClNO₄S₂

SMILES:

Clc1ccc(S(=O)(=O)CCSCC(=O)N2CC(OC(C2)C)C)cc1

InChI:

InChI=1/C16H22ClNO4S2/c1-12-9-18(10-13(2)22-12)16(19)11-23-7-8-24(20,21)15-5-3-14(17)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9502 kcal/mol

Physical Properties
Molecular Weight: 391.94 g/mol	logS: -4.26422	SlogP: 2.4827	Reactive groups: 0

Topological Properties
Globularity: 0.0454179	Sterimol/B1: 2.36887	Sterimol/B2: 3.2562	Sterimol/B3: 4.63678
Sterimol/B4: 5.43921	Sterimol/L: 21.0376

Surface and Volume Properties
Accessible surface: 638.279	Positive charged surface: 354.178	Negative charged surface: 284.1	Volume: 341.375
Hydrophobic surface: 470.423	Hydrophilic surface: 167.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.