MMsINC Database Search


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MMsINC code: MMs00236584

Type: Neutral
Formula: C₂₂H₁₈N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(OC)=O)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H18N4O3S/c1-29-22(28)14-7-2-3-9-16(14)24-19(27)13-30-21-15(8-6-12-23-21)20-25-17-10-4-5-11-18(17)26-20/h2-12H,13H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.384 kcal/mol

Physical Properties
Molecular Weight: 418.477 g/mol	logS: -6.94292	SlogP: 4.1423	Reactive groups: 0

Topological Properties
Globularity: 0.033918	Sterimol/B1: 2.24278	Sterimol/B2: 4.9038	Sterimol/B3: 5.08934
Sterimol/B4: 7.90816	Sterimol/L: 18.8421

Surface and Volume Properties
Accessible surface: 701.287	Positive charged surface: 457.869	Negative charged surface: 243.418	Volume: 378.375
Hydrophobic surface: 579.724	Hydrophilic surface: 121.563

Pharmacophoric Properties
Hydrogen bond donors: 3	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.