MMsINC Database Search


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MMsINC code: MMs03206309

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S₂

SMILES:

S1\C(=C\c2ccc(N(CC)CC)cc2O)\C(=O)N(CC)C1=S

InChI:

InChI=1/C16H20N2O2S2/c1-4-17(5-2)12-8-7-11(13(19)10-12)9-14-15(20)18(6-3)16(21)22-14/h7-10,19H,4-6H2,1-3H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4088 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -4.78504	SlogP: 3.4595	Reactive groups: 0

Topological Properties
Globularity: 0.0311295	Sterimol/B1: 2.21355	Sterimol/B2: 3.69978	Sterimol/B3: 5.17524
Sterimol/B4: 5.29249	Sterimol/L: 17.1162

Surface and Volume Properties
Accessible surface: 580.552	Positive charged surface: 336.75	Negative charged surface: 243.802	Volume: 317.125
Hydrophobic surface: 323.028	Hydrophilic surface: 257.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.