MMsINC Database Search


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

MMsINC code: MMs01622749

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-15(18-9-8-16-6-4-5-7-19(16)14-18)22-21(24)17-10-12-20(13-11-17)27(25,26)23(2)3/h4-15H,1-3H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.631 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.41756	SlogP: 3.6766	Reactive groups: 0

Topological Properties
Globularity: 0.0618315	Sterimol/B1: 2.28852	Sterimol/B2: 2.947	Sterimol/B3: 4.80778
Sterimol/B4: 7.69246	Sterimol/L: 18.3148

Surface and Volume Properties
Accessible surface: 660.184	Positive charged surface: 382.698	Negative charged surface: 266.347	Volume: 362.5
Hydrophobic surface: 548.92	Hydrophilic surface: 111.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.