MMsINC Database Search


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MMsINC code: MMs00713083

Type: Neutral
Formula: C₁₈H₂₃NO₃S₂

SMILES:

S1\C(=C/c2ccc(OCCCC)cc2)\C(=O)N(CCCOC)C1=S

InChI:

InChI=1/C18H23NO3S2/c1-3-4-12-22-15-8-6-14(7-9-15)13-16-17(20)19(18(23)24-16)10-5-11-21-2/h6-9,13H,3-5,10-12H2,1-2H3/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9598 kcal/mol

Physical Properties
Molecular Weight: 365.518 g/mol	logS: -5.67694	SlogP: 4.1032	Reactive groups: 0

Topological Properties
Globularity: 0.0165717	Sterimol/B1: 3.18701	Sterimol/B2: 3.44889	Sterimol/B3: 3.92067
Sterimol/B4: 6.71622	Sterimol/L: 22.3032

Surface and Volume Properties
Accessible surface: 668.548	Positive charged surface: 429.072	Negative charged surface: 239.476	Volume: 349.375
Hydrophobic surface: 500.732	Hydrophilic surface: 167.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.