MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01031348

Type: Neutral
Formula: C₂₄H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NCC(N(CC)c1c(cccc1C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H28N2O2S/c1-4-26(24-19(2)12-11-13-20(24)3)23(21-14-7-5-8-15-21)18-25-29(27,28)22-16-9-6-10-17-22/h5-17,23,25H,4,18H2,1-3H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=238.746 kcal/mol

Physical Properties
Molecular Weight: 408.566 g/mol	logS: -5.36066	SlogP: 4.94504	Reactive groups: 0

Topological Properties
Globularity: 0.242589	Sterimol/B1: 3.69538	Sterimol/B2: 3.95697	Sterimol/B3: 5.78136
Sterimol/B4: 7.42759	Sterimol/L: 14.8294

Surface and Volume Properties
Accessible surface: 627.159	Positive charged surface: 345.86	Negative charged surface: 281.298	Volume: 398
Hydrophobic surface: 550.772	Hydrophilic surface: 76.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.