MMsINC Database Search


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MMsINC code: MMs00649310

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S=C(Nc1ccc(OCC)cc1)NC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C18H20N2O4S/c1-4-24-14-7-5-13(6-8-14)19-18(25)20-17(21)12-9-15(22-2)11-16(10-12)23-3/h5-11H,4H2,1-3H3,(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.551 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -5.29671	SlogP: 3.2293	Reactive groups: 0

Topological Properties
Globularity: 0.0119396	Sterimol/B1: 2.74782	Sterimol/B2: 3.21593	Sterimol/B3: 3.93336
Sterimol/B4: 5.4129	Sterimol/L: 21.2145

Surface and Volume Properties
Accessible surface: 639.203	Positive charged surface: 434.266	Negative charged surface: 204.937	Volume: 335.75
Hydrophobic surface: 479.707	Hydrophilic surface: 159.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.