MMsINC Database Search


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MMsINC code: MMs01031114

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1Nc1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.445 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -6.4098	SlogP: 5.51832	Reactive groups: 0

Topological Properties
Globularity: 0.167861	Sterimol/B1: 2.41879	Sterimol/B2: 2.85603	Sterimol/B3: 5.53648
Sterimol/B4: 11.165	Sterimol/L: 14.9322

Surface and Volume Properties
Accessible surface: 665.531	Positive charged surface: 379.511	Negative charged surface: 281.073	Volume: 390.125
Hydrophobic surface: 546.446	Hydrophilic surface: 119.085

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.