MMsINC Database Search


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MMsINC code: MMs01359819

Type: Neutral
Formula: C₁₈H₁₆N₂O₅S₃

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N3CCOCC3)cc2)\C(=O)NC1=S

InChI:

InChI=1/C18H16N2O5S3/c21-17-16(27-18(26)19-17)11-13-3-6-15(25-13)12-1-4-14(5-2-12)28(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10H2,(H,19,21,26)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4316 kcal/mol

Physical Properties
Molecular Weight: 436.533 g/mol	logS: -6.69573	SlogP: 2.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0382871	Sterimol/B1: 3.36792	Sterimol/B2: 4.08065	Sterimol/B3: 5.27392
Sterimol/B4: 6.75741	Sterimol/L: 18.1067

Surface and Volume Properties
Accessible surface: 649.088	Positive charged surface: 338.912	Negative charged surface: 310.176	Volume: 361.375
Hydrophobic surface: 400.759	Hydrophilic surface: 248.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.