MMsINC Database Search


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MMsINC code: MMs03035254

Type: Neutral
Formula: C₂₅H₁₉NO₂S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C\c1c2c(n(c1)CCOc1ccccc1)cccc2

InChI:

InChI=1/C25H19NO2S/c27-25-21-11-5-7-13-23(21)29-24(25)16-18-17-26(22-12-6-4-10-20(18)22)14-15-28-19-8-2-1-3-9-19/h1-13,16-17H,14-15H2/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.53 kcal/mol

Physical Properties
Molecular Weight: 397.498 g/mol	logS: -6.63222	SlogP: 6.3162	Reactive groups: 1

Topological Properties
Globularity: 0.073485	Sterimol/B1: 2.68235	Sterimol/B2: 3.11256	Sterimol/B3: 4.78039
Sterimol/B4: 9.64968	Sterimol/L: 18.9001

Surface and Volume Properties
Accessible surface: 681.193	Positive charged surface: 364.057	Negative charged surface: 310.862	Volume: 382
Hydrophobic surface: 608.304	Hydrophilic surface: 72.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.