MMsINC Database Search


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MMsINC code: MMs00683507

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S₂

SMILES:

s1c2cc(NC(=O)c3ccccc3OC)ccc2nc1SCC(OC)=O

InChI:

InChI=1/C18H16N2O4S2/c1-23-14-6-4-3-5-12(14)17(22)19-11-7-8-13-15(9-11)26-18(20-13)25-10-16(21)24-2/h3-9H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6197 kcal/mol

Physical Properties
Molecular Weight: 388.468 g/mol	logS: -6.12167	SlogP: 3.8223	Reactive groups: 1

Topological Properties
Globularity: 0.010002	Sterimol/B1: 2.30943	Sterimol/B2: 2.42637	Sterimol/B3: 3.8234
Sterimol/B4: 7.3245	Sterimol/L: 21.7767

Surface and Volume Properties
Accessible surface: 656.372	Positive charged surface: 407.866	Negative charged surface: 248.506	Volume: 341.75
Hydrophobic surface: 515.474	Hydrophilic surface: 140.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.