MMsINC Database Search


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

MMsINC code: MMs01465854

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C21H26N2O4S/c1-23(18-11-13-19(27-2)14-12-18)28(25,26)20-10-6-7-16(15-20)21(24)22-17-8-4-3-5-9-17/h6-7,10-15,17H,3-5,8-9H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3299 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.78995	SlogP: 3.5828	Reactive groups: 0

Topological Properties
Globularity: 0.0645784	Sterimol/B1: 2.26597	Sterimol/B2: 3.82541	Sterimol/B3: 4.92424
Sterimol/B4: 7.27926	Sterimol/L: 19.6904

Surface and Volume Properties
Accessible surface: 675.933	Positive charged surface: 453.672	Negative charged surface: 222.261	Volume: 378.125
Hydrophobic surface: 573.977	Hydrophilic surface: 101.956

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.