MMsINC Database Search


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MMsINC code: MMs02445761

Type: Neutral
Formula: C₁₇H₂₃NO₅S₂

SMILES:

S(CC(NC(=O)\C=C/c1cc(OC)ccc1OC)C(OC)=O)CSC

InChI:

InChI=1/C17H23NO5S2/c1-21-13-6-7-15(22-2)12(9-13)5-8-16(19)18-14(17(20)23-3)10-25-11-24-4/h5-9,14H,10-11H2,1-4H3,(H,18,19)/b8-5-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.999 kcal/mol

Physical Properties
Molecular Weight: 385.505 g/mol	logS: -4.23502	SlogP: 2.4285	Reactive groups: 0

Topological Properties
Globularity: 0.0746708	Sterimol/B1: 3.40269	Sterimol/B2: 3.95213	Sterimol/B3: 4.06908
Sterimol/B4: 9.30506	Sterimol/L: 15.6959

Surface and Volume Properties
Accessible surface: 667.457	Positive charged surface: 481.833	Negative charged surface: 185.624	Volume: 356.375
Hydrophobic surface: 537.784	Hydrophilic surface: 129.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.