MMsINC Database Search


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MMsINC code: MMs00515919

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1OC)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C18H18N2O5S/c1-23-12-6-7-15(24-2)14(11-12)20-26(21,22)17-9-8-16(25-3)18-13(17)5-4-10-19-18/h4-11,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.578 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.7864	SlogP: 3.0614	Reactive groups: 0

Topological Properties
Globularity: 0.263622	Sterimol/B1: 2.50471	Sterimol/B2: 3.58283	Sterimol/B3: 5.58116
Sterimol/B4: 8.91901	Sterimol/L: 12.6973

Surface and Volume Properties
Accessible surface: 580.282	Positive charged surface: 420.356	Negative charged surface: 157.588	Volume: 329.875
Hydrophobic surface: 468.818	Hydrophilic surface: 111.464

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.