MMsINC Database Search


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MMsINC code: MMs01309939

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1c(C(OCC)=O)c(cc1NC(=O)c1cc(Oc2ccccc2)ccc1)C

InChI:

InChI=1/C21H19NO4S/c1-3-25-21(24)19-14(2)12-18(27-19)22-20(23)15-8-7-11-17(13-15)26-16-9-5-4-6-10-16/h4-13H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.83 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -6.12492	SlogP: 5.27782	Reactive groups: 0

Topological Properties
Globularity: 0.0371111	Sterimol/B1: 2.11028	Sterimol/B2: 2.62266	Sterimol/B3: 4.81274
Sterimol/B4: 9.73132	Sterimol/L: 17.1277

Surface and Volume Properties
Accessible surface: 678.989	Positive charged surface: 389.974	Negative charged surface: 289.014	Volume: 357.125
Hydrophobic surface: 584.586	Hydrophilic surface: 94.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.