MMsINC Database Search


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MMsINC code: MMs02024912

Type: Neutral
Formula: C₁₈H₁₇NO₅S

SMILES:

S(=O)(=O)(c1cnc2c(cc(OC)cc2)c1O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H17NO5S/c1-3-24-12-4-7-14(8-5-12)25(21,22)17-11-19-16-9-6-13(23-2)10-15(16)18(17)20/h4-11H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7462 kcal/mol

Physical Properties
Molecular Weight: 359.402 g/mol	logS: -4.00399	SlogP: 3.1805	Reactive groups: 0

Topological Properties
Globularity: 0.0885328	Sterimol/B1: 2.57815	Sterimol/B2: 3.18987	Sterimol/B3: 4.82448
Sterimol/B4: 8.05455	Sterimol/L: 17.2758

Surface and Volume Properties
Accessible surface: 584.922	Positive charged surface: 361.345	Negative charged surface: 218.125	Volume: 318.375
Hydrophobic surface: 447.01	Hydrophilic surface: 137.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.