MMsINC Database Search


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MMsINC code: MMs02093747

Type: Neutral
Formula: C₂₄H₁₈N₂O₃S

SMILES:

S(=O)(=O)(n1cc(c2c1cccc2)\C=C/1\c2c(NC\1=O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H18N2O3S/c1-16-10-12-18(13-11-16)30(28,29)26-15-17(19-6-3-5-9-23(19)26)14-21-20-7-2-4-8-22(20)25-24(21)27/h2-15H,1H3,(H,25,27)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.346 kcal/mol

Physical Properties
Molecular Weight: 414.485 g/mol	logS: -6.69746	SlogP: 4.67942	Reactive groups: 0

Topological Properties
Globularity: 0.0717338	Sterimol/B1: 2.11757	Sterimol/B2: 2.61352	Sterimol/B3: 6.36435
Sterimol/B4: 8.7511	Sterimol/L: 17.8128

Surface and Volume Properties
Accessible surface: 645.293	Positive charged surface: 325.298	Negative charged surface: 314.292	Volume: 379.125
Hydrophobic surface: 525.794	Hydrophilic surface: 119.499

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: 0

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Ions/Tautomers related molecules: no related molecules available.