MMsINC Database Search


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

MMsINC code: MMs01570151

Type: Neutral
Formula: C₂₀H₃₁N₃O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)CN2CCC(CC2)C(OCC)=O)ccc1

InChI:

InChI=1/C20H31N3O5S/c1-4-23(5-2)29(26,27)18-9-7-8-17(14-18)21-19(24)15-22-12-10-16(11-13-22)20(25)28-6-3/h7-9,14,16H,4-6,10-13,15H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.198 kcal/mol

Physical Properties
Molecular Weight: 425.55 g/mol	logS: -3.09708	SlogP: 1.9307	Reactive groups: 0

Topological Properties
Globularity: 0.0668244	Sterimol/B1: 2.51828	Sterimol/B2: 4.17298	Sterimol/B3: 6.30301
Sterimol/B4: 7.23572	Sterimol/L: 20.3271

Surface and Volume Properties
Accessible surface: 726.775	Positive charged surface: 516.221	Negative charged surface: 210.554	Volume: 402.5
Hydrophobic surface: 542.592	Hydrophilic surface: 184.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01570152
ENAMINE-ZINC04964279