MMsINC Database Search


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

MMsINC code: MMs02991748

Type: Neutral
Formula: C₁₁H₁₆N₄OS

SMILES:

S=C(Nc1ccccc1)NNC(=O)NCCC

InChI:

InChI=1/C11H16N4OS/c1-2-8-12-10(16)14-15-11(17)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,12,14,16)(H2,13,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0865 kcal/mol

Physical Properties
Molecular Weight: 252.342 g/mol	logS: -3.11795	SlogP: 1.5972	Reactive groups: 0

Topological Properties
Globularity: 0.0186824	Sterimol/B1: 2.74941	Sterimol/B2: 2.90955	Sterimol/B3: 3.99872
Sterimol/B4: 4.44568	Sterimol/L: 17.2545

Surface and Volume Properties
Accessible surface: 504.294	Positive charged surface: 297.298	Negative charged surface: 206.997	Volume: 239.125
Hydrophobic surface: 317.753	Hydrophilic surface: 186.541

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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: no related molecules available.