MMsINC Database Search


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MMsINC code: MMs00713073

Type: Neutral
Formula: C₁₇H₁₉NO₃S₂

SMILES:

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

InChI:

InChI=1/C17H19NO3S2/c1-3-10-21-14-7-5-13(6-8-14)12-15-16(19)18(17(22)23-15)9-4-11-20-2/h3,5-8,12H,1,4,9-11H2,2H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1893 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -5.12897	SlogP: 3.4891	Reactive groups: 0

Topological Properties
Globularity: 0.0194425	Sterimol/B1: 2.39989	Sterimol/B2: 4.13148	Sterimol/B3: 4.96818
Sterimol/B4: 5.38767	Sterimol/L: 21.5808

Surface and Volume Properties
Accessible surface: 631.118	Positive charged surface: 372.309	Negative charged surface: 258.809	Volume: 326.5
Hydrophobic surface: 426.089	Hydrophilic surface: 205.029

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.