MMsINC Database Search


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MMsINC code: MMs01715627

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(CCOC(=O)c1ccccc1)c1oc(nn1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H18N2O5S/c1-23-15-9-8-14(12-16(15)24-2)17-20-21-19(26-17)27-11-10-25-18(22)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7775 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -7.25188	SlogP: 3.7029	Reactive groups: 0

Topological Properties
Globularity: 0.00360348	Sterimol/B1: 2.37331	Sterimol/B2: 2.38496	Sterimol/B3: 3.12284
Sterimol/B4: 7.06635	Sterimol/L: 23.3216

Surface and Volume Properties
Accessible surface: 689.942	Positive charged surface: 437.395	Negative charged surface: 252.546	Volume: 349.75
Hydrophobic surface: 525.83	Hydrophilic surface: 164.112

Pharmacophoric Properties
Hydrogen bond donors: 0	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.