MMsINC Database Search


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

MMsINC code: MMs00977905

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)Nc1ccccc1CC)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O3S2/c1-3-17-7-4-5-8-19(17)22-20(24)15-23(18-12-10-16(2)11-13-18)28(25,26)21-9-6-14-27-21/h4-14H,3,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.174 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -6.23335	SlogP: 4.45289	Reactive groups: 0

Topological Properties
Globularity: 0.201653	Sterimol/B1: 2.57772	Sterimol/B2: 4.33772	Sterimol/B3: 6.26924
Sterimol/B4: 8.91113	Sterimol/L: 15.6537

Surface and Volume Properties
Accessible surface: 651.009	Positive charged surface: 346.009	Negative charged surface: 305	Volume: 381.5
Hydrophobic surface: 555.338	Hydrophilic surface: 95.671

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.