MMsINC Database Search


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MMsINC code: MMs00913791

Type: Neutral
Formula: C₂₅H₂₅NO₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCOc1cc(ccc1C(C)C)C)cccc2

InChI:

InChI=1/C25H25NO2S/c1-17(2)19-11-10-18(3)15-23(19)28-13-12-26-16-21(20-7-4-5-8-22(20)26)25(27)24-9-6-14-29-24/h4-11,14-17H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.216 kcal/mol

Physical Properties
Molecular Weight: 403.546 g/mol	logS: -6.95782	SlogP: 6.71102	Reactive groups: 0

Topological Properties
Globularity: 0.163302	Sterimol/B1: 2.13172	Sterimol/B2: 6.2613	Sterimol/B3: 7.15861
Sterimol/B4: 8.5858	Sterimol/L: 16.7222

Surface and Volume Properties
Accessible surface: 712.801	Positive charged surface: 398.045	Negative charged surface: 309.259	Volume: 402.375
Hydrophobic surface: 632.032	Hydrophilic surface: 80.769

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: 1

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Ions/Tautomers related molecules: no related molecules available.