MMsINC Database Search


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MMsINC code: MMs01927146

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

S1(=O)(=O)CC(NC(Oc2ccc(cc2)-c2ccc(OC)cc2)=O)CC1

InChI:

InChI=1/C18H19NO5S/c1-23-16-6-2-13(3-7-16)14-4-8-17(9-5-14)24-18(20)19-15-10-11-25(21,22)12-15/h2-9,15H,10-12H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4682 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -4.5108	SlogP: 2.6377	Reactive groups: 0

Topological Properties
Globularity: 0.0239501	Sterimol/B1: 2.9183	Sterimol/B2: 3.29095	Sterimol/B3: 3.63008
Sterimol/B4: 6.06314	Sterimol/L: 20.5516

Surface and Volume Properties
Accessible surface: 618.479	Positive charged surface: 354.162	Negative charged surface: 252.412	Volume: 322.5
Hydrophobic surface: 477.742	Hydrophilic surface: 140.737

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.