MMsINC Database Search


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

MMsINC code: MMs01365132

Type: Tautomer
Formula: C₂₁H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCC(N(C)C)c1ccccc1

InChI:

InChI=1/C21H29N3O3S/c1-5-24(6-2)28(26,27)19-14-10-13-18(15-19)21(25)22-16-20(23(3)4)17-11-8-7-9-12-17/h7-15,20H,5-6,16H2,1-4H3,(H,22,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6792 kcal/mol

Physical Properties
Molecular Weight: 403.547 g/mol	logS: -3.76478	SlogP: 2.8453	Reactive groups: 0

Topological Properties
Globularity: 0.0571989	Sterimol/B1: 2.60934	Sterimol/B2: 3.45886	Sterimol/B3: 5.23558
Sterimol/B4: 7.34652	Sterimol/L: 19.7868

Surface and Volume Properties
Accessible surface: 683.54	Positive charged surface: 443.715	Negative charged surface: 239.825	Volume: 395
Hydrophobic surface: 552.341	Hydrophilic surface: 131.199

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

Parent related molecule:

MMs01365131
ENAMINE-ZINC03313037