MMsINC Database Search


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

MMsINC code: MMs01560297

Type: Tautomer
Formula: C₂₀H₂₈N₄O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)CN(CCc2ncccc2)C)ccc1

InChI:

InChI=1/C20H28N4O3S/c1-4-24(5-2)28(26,27)19-11-8-10-18(15-19)22-20(25)16-23(3)14-12-17-9-6-7-13-21-17/h6-11,13,15H,4-5,12,14,16H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9336 kcal/mol

Physical Properties
Molecular Weight: 404.535 g/mol	logS: -2.77699	SlogP: 2.22507	Reactive groups: 0

Topological Properties
Globularity: 0.0441248	Sterimol/B1: 2.44575	Sterimol/B2: 3.66161	Sterimol/B3: 4.23257
Sterimol/B4: 7.22064	Sterimol/L: 21.9247

Surface and Volume Properties
Accessible surface: 701.666	Positive charged surface: 481.563	Negative charged surface: 220.104	Volume: 390.875
Hydrophobic surface: 562.113	Hydrophilic surface: 139.553

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:

Parent related molecule:

MMs01560296
ENAMINE-ZINC04868446