MMsINC Database Search


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MMsINC code: MMs01474500

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

s1cccc1CNC(=O)COC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C18H16N2O4S/c1-12-16(17(20-24-12)13-6-3-2-4-7-13)18(22)23-11-15(21)19-10-14-8-5-9-25-14/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9093 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.86867	SlogP: 3.45112	Reactive groups: 0

Topological Properties
Globularity: 0.0328132	Sterimol/B1: 2.20801	Sterimol/B2: 3.43738	Sterimol/B3: 3.6505
Sterimol/B4: 10.3495	Sterimol/L: 17.6128

Surface and Volume Properties
Accessible surface: 628.371	Positive charged surface: 310.042	Negative charged surface: 318.328	Volume: 323
Hydrophobic surface: 511.924	Hydrophilic surface: 116.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.