MMsINC Database Search


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MMsINC code: MMs02300871

Type: Neutral
Formula: C₁₈H₂₀N₂O₈S₂

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(OCCOc2ccc(S(=O)(=O)NC(=O)C)cc2)cc1

InChI:

InChI=1/C18H20N2O8S2/c1-13(21)19-29(23,24)17-7-3-15(4-8-17)27-11-12-28-16-5-9-18(10-6-16)30(25,26)20-14(2)22/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.8349 kcal/mol

Physical Properties
Molecular Weight: 456.496 g/mol	logS: -4.14506	SlogP: 0.794	Reactive groups: 0

Topological Properties
Globularity: 0.0311787	Sterimol/B1: 2.55251	Sterimol/B2: 2.97515	Sterimol/B3: 5.34103
Sterimol/B4: 6.05107	Sterimol/L: 22.0481

Surface and Volume Properties
Accessible surface: 710.138	Positive charged surface: 384.521	Negative charged surface: 325.617	Volume: 377
Hydrophobic surface: 482.301	Hydrophilic surface: 227.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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: 0

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Ions/Tautomers related molecules: no related molecules available.