MMsINC Database Search


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MMsINC code: MMs02869814

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

S(Oc1c2c([nH]c1\C=N\CCc1ccccc1)cccc2)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C24H22N2O3S/c1-18-11-13-20(14-12-18)30(27,28)29-24-21-9-5-6-10-22(21)26-23(24)17-25-16-15-19-7-3-2-4-8-19/h2-14,17,26H,15-16H2,1H3/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3694 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -6.3292	SlogP: 4.90559	Reactive groups: 0

Topological Properties
Globularity: 0.0539765	Sterimol/B1: 2.36712	Sterimol/B2: 2.80195	Sterimol/B3: 4.21888
Sterimol/B4: 8.88943	Sterimol/L: 18.6915

Surface and Volume Properties
Accessible surface: 668.485	Positive charged surface: 390.941	Negative charged surface: 274.757	Volume: 396
Hydrophobic surface: 574.445	Hydrophilic surface: 94.04

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.