MMsINC Database Search


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MMsINC code: MMs02919119

Type: Neutral
Formula: C₂₁H₁₉NO₅S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(OC)=O)c1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C21H19NO5S/c1-25-15-9-7-13(8-10-15)17-12-28-20(18(17)21(24)27-3)22-19(23)14-5-4-6-16(11-14)26-2/h4-12H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.183 kcal/mol

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -6.22875	SlogP: 4.4712	Reactive groups: 0

Topological Properties
Globularity: 0.0241476	Sterimol/B1: 2.49152	Sterimol/B2: 4.06688	Sterimol/B3: 4.46938
Sterimol/B4: 6.02274	Sterimol/L: 21.5117

Surface and Volume Properties
Accessible surface: 661.576	Positive charged surface: 426.329	Negative charged surface: 235.247	Volume: 364.875
Hydrophobic surface: 581.834	Hydrophilic surface: 79.742

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