MMsINC Database Search


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MMsINC code: MMs02585407

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S₃

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(CC(=O)N2CCCCC2CC)C1=S

InChI:

InChI=1/C17H20N2O2S3/c1-2-12-6-3-4-8-18(12)15(20)11-19-16(21)14(24-17(19)22)10-13-7-5-9-23-13/h5,7,9-10,12H,2-4,6,8,11H2,1H3/b14-10+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3208 kcal/mol

Physical Properties
Molecular Weight: 380.557 g/mol	logS: -5.39433	SlogP: 3.7404	Reactive groups: 0

Topological Properties
Globularity: 0.194095	Sterimol/B1: 2.47057	Sterimol/B2: 5.17611	Sterimol/B3: 6.96467
Sterimol/B4: 7.61663	Sterimol/L: 14.5554

Surface and Volume Properties
Accessible surface: 601.512	Positive charged surface: 327.723	Negative charged surface: 273.79	Volume: 338.5
Hydrophobic surface: 438.845	Hydrophilic surface: 162.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.