MMsINC Database Search


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

MMsINC code: MMs01635694

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccc(N2CCCCC2)cc1)C

InChI:

InChI=1/C21H25N3O3S/c1-28(26,27)24-14-11-16-15-17(5-10-20(16)24)21(25)22-18-6-8-19(9-7-18)23-12-3-2-4-13-23/h5-10,15H,2-4,11-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.107 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -4.13386	SlogP: 3.25127	Reactive groups: 0

Topological Properties
Globularity: 0.0206803	Sterimol/B1: 2.32614	Sterimol/B2: 2.77879	Sterimol/B3: 4.20539
Sterimol/B4: 6.73939	Sterimol/L: 21.2312

Surface and Volume Properties
Accessible surface: 664.505	Positive charged surface: 427.233	Negative charged surface: 237.272	Volume: 373.25
Hydrophobic surface: 553.861	Hydrophilic surface: 110.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.