MMsINC Database Search


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

MMsINC code: MMs01053899

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1c2CCCCc2ccc1)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C20H20N2O3S/c1-14-13-20(25-21-14)16-9-11-17(12-10-16)26(23,24)22-19-8-4-6-15-5-2-3-7-18(15)19/h4,6,8-13,22H,2-3,5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5728 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.96443	SlogP: 4.32956	Reactive groups: 0

Topological Properties
Globularity: 0.178992	Sterimol/B1: 2.75396	Sterimol/B2: 4.70412	Sterimol/B3: 5.01734
Sterimol/B4: 8.03278	Sterimol/L: 16.032

Surface and Volume Properties
Accessible surface: 605.308	Positive charged surface: 347.692	Negative charged surface: 257.616	Volume: 337.375
Hydrophobic surface: 505.023	Hydrophilic surface: 100.285

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.