MMsINC Database Search


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MMsINC code: MMs00785973

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)Nc1cc(C)c(OC)cc1C)cccc2

InChI:

InChI=1/C24H22N2O3S/c1-15-12-21(29-3)16(2)11-19(15)25-23(27)14-26-13-18(17-7-4-5-8-20(17)26)24(28)22-9-6-10-30-22/h4-13H,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.394 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -5.81602	SlogP: 5.46434	Reactive groups: 0

Topological Properties
Globularity: 0.132203	Sterimol/B1: 2.27243	Sterimol/B2: 5.33471	Sterimol/B3: 7.28503
Sterimol/B4: 8.34296	Sterimol/L: 17.4692

Surface and Volume Properties
Accessible surface: 705.482	Positive charged surface: 408.451	Negative charged surface: 291.74	Volume: 395.5
Hydrophobic surface: 634.054	Hydrophilic surface: 71.428

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.