MMsINC Database Search


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MMsINC code: MMs00654360

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S

SMILES:

s1cc(-c2ccncc2)c(C(OC)=O)c1NC(=O)c1oc2c(cccc2)c1C

InChI:

InChI=1/C21H16N2O4S/c1-12-14-5-3-4-6-16(14)27-18(12)19(24)23-20-17(21(25)26-2)15(11-28-20)13-7-9-22-10-8-13/h3-11H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0596 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -6.62857	SlogP: 4.90362	Reactive groups: 0

Topological Properties
Globularity: 0.0203345	Sterimol/B1: 2.10639	Sterimol/B2: 2.55831	Sterimol/B3: 3.5959
Sterimol/B4: 8.18088	Sterimol/L: 18.7811

Surface and Volume Properties
Accessible surface: 634.171	Positive charged surface: 387.381	Negative charged surface: 240.862	Volume: 353.5
Hydrophobic surface: 552.87	Hydrophilic surface: 81.301

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.