MMsINC Database Search


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MMsINC code: MMs01549508

Type: Neutral
Formula: C₁₉H₁₇NO₅S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(OC(C(=O)c1ccc(OC)cc1)C)=O

InChI:

InChI=1/C19H17NO5S/c1-11(18(22)12-3-6-14(24-2)7-4-12)25-19(23)13-5-8-16-15(9-13)20-17(21)10-26-16/h3-9,11H,10H2,1-2H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.473 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -5.61578	SlogP: 3.1676	Reactive groups: 0

Topological Properties
Globularity: 0.0296698	Sterimol/B1: 2.05721	Sterimol/B2: 3.93481	Sterimol/B3: 4.47161
Sterimol/B4: 4.93456	Sterimol/L: 20.7109

Surface and Volume Properties
Accessible surface: 620.34	Positive charged surface: 359.349	Negative charged surface: 260.991	Volume: 331.375
Hydrophobic surface: 414.858	Hydrophilic surface: 205.482

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.