MMsINC Database Search


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MMsINC code: MMs00270004

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S₃

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(CCCC(=O)NC2CCCCC2)C1=S

InChI:

InChI=1/C18H22N2O2S3/c21-16(19-13-6-2-1-3-7-13)9-4-10-20-17(22)15(25-18(20)23)12-14-8-5-11-24-14/h5,8,11-13H,1-4,6-7,9-10H2,(H,19,21)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9592 kcal/mol

Physical Properties
Molecular Weight: 394.584 g/mol	logS: -5.77202	SlogP: 4.1784	Reactive groups: 0

Topological Properties
Globularity: 0.0504689	Sterimol/B1: 2.13036	Sterimol/B2: 3.66233	Sterimol/B3: 5.19287
Sterimol/B4: 6.31118	Sterimol/L: 20.7011

Surface and Volume Properties
Accessible surface: 655.442	Positive charged surface: 373.656	Negative charged surface: 281.786	Volume: 358.875
Hydrophobic surface: 489.638	Hydrophilic surface: 165.804

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.