MMsINC Database Search


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

MMsINC code: MMs02991371

Type: Neutral
Formula: C₁₇H₂₀N₆OS₂

SMILES:

S=C(Nc1cc(ccc1)C)NNC(=O)NNC(=S)Nc1cc(ccc1)C

InChI:

InChI=1/C17H20N6OS2/c1-11-5-3-7-13(9-11)18-16(25)22-20-15(24)21-23-17(26)19-14-8-4-6-12(2)10-14/h3-10H,1-2H3,(H2,18,22,25)(H2,19,23,26)(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.48 kcal/mol

Physical Properties
Molecular Weight: 388.52 g/mol	logS: -6.52145	SlogP: 2.70564	Reactive groups: 0

Topological Properties
Globularity: 0.0404443	Sterimol/B1: 2.37937	Sterimol/B2: 2.66126	Sterimol/B3: 5.31595
Sterimol/B4: 8.46461	Sterimol/L: 19.0738

Surface and Volume Properties
Accessible surface: 674.333	Positive charged surface: 345.935	Negative charged surface: 328.399	Volume: 353.5
Hydrophobic surface: 420.139	Hydrophilic surface: 254.194

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.