MMsINC Database Search


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

MMsINC code: MMs01003693

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)Nc1ccccc1C)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C21H24N2O4S/c1-3-21(25)23-12-10-16-14-17(8-9-19(16)23)28(26,27)13-11-20(24)22-18-7-5-4-6-15(18)2/h4-9,14H,3,10-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1624 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.05349	SlogP: 3.09659	Reactive groups: 0

Topological Properties
Globularity: 0.0462848	Sterimol/B1: 3.32622	Sterimol/B2: 3.73358	Sterimol/B3: 4.98345
Sterimol/B4: 7.15741	Sterimol/L: 21.2137

Surface and Volume Properties
Accessible surface: 688.402	Positive charged surface: 421.783	Negative charged surface: 266.619	Volume: 373.125
Hydrophobic surface: 551.241	Hydrophilic surface: 137.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.