MMsINC Database Search


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MMsINC code: MMs02019559

Type: Neutral
Formula: C₂₁H₁₉NO₅S

SMILES:

s1c(cc(NC(=O)c2cc(OC)cc(OC)c2)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C21H19NO5S/c1-25-15-9-14(10-16(11-15)26-2)20(23)22-17-12-18(13-7-5-4-6-8-13)28-19(17)21(24)27-3/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)=109.341 kcal/mol

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -6.03921	SlogP: 4.4712	Reactive groups: 0

Topological Properties
Globularity: 0.00537577	Sterimol/B1: 2.36845	Sterimol/B2: 2.48713	Sterimol/B3: 2.59601
Sterimol/B4: 11.178	Sterimol/L: 17.8851

Surface and Volume Properties
Accessible surface: 677.195	Positive charged surface: 431.979	Negative charged surface: 245.215	Volume: 360
Hydrophobic surface: 593.811	Hydrophilic surface: 83.384

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.