MMsINC Database Search


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

MMsINC code: MMs01317383

Type: Neutral
Formula: C₁₃H₂₁N₃O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=S)NCCCC

InChI:

InChI=1/C13H21N3O2S2/c1-2-3-9-15-13(19)16-10-8-11-4-6-12(7-5-11)20(14,17)18/h4-7H,2-3,8-10H2,1H3,(H2,14,17,18)(H2,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.16692 kcal/mol

Physical Properties
Molecular Weight: 315.462 g/mol	logS: -3.92115	SlogP: 1.14067	Reactive groups: 1

Topological Properties
Globularity: 0.0315778	Sterimol/B1: 3.22605	Sterimol/B2: 3.63034	Sterimol/B3: 3.63098
Sterimol/B4: 4.34632	Sterimol/L: 20.8753

Surface and Volume Properties
Accessible surface: 586.51	Positive charged surface: 361.651	Negative charged surface: 224.859	Volume: 294.375
Hydrophobic surface: 336.773	Hydrophilic surface: 249.737

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01317384
ENAMINE-ZINC03228002