MMsINC Database Search


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MMsINC code: MMs01988454

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₃

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CCCCCC(=O)N2CCOCC2)C1=S

InChI:

InChI=1/C18H22N2O3S3/c21-16(19-8-10-23-11-9-19)6-2-1-3-7-20-17(22)15(26-18(20)24)13-14-5-4-12-25-14/h4-5,12-13H,1-3,6-11H2/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0751 kcal/mol

Physical Properties
Molecular Weight: 410.583 g/mol	logS: -4.88991	SlogP: 3.3685	Reactive groups: 0

Topological Properties
Globularity: 0.0412261	Sterimol/B1: 2.86018	Sterimol/B2: 3.20901	Sterimol/B3: 4.10266
Sterimol/B4: 9.64008	Sterimol/L: 19.3897

Surface and Volume Properties
Accessible surface: 680.308	Positive charged surface: 411.057	Negative charged surface: 269.25	Volume: 366.625
Hydrophobic surface: 502.966	Hydrophilic surface: 177.342

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.