MMsINC Database Search


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

MMsINC code: MMs02626357

Type: Neutral
Formula: C₇H₁₂N₂S₂

SMILES:

S(SC(CC)C)c1[nH]ccn1

InChI:

InChI=1/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5372 kcal/mol

Physical Properties
Molecular Weight: 188.319 g/mol	logS: -3.57223	SlogP: 2.9485	Reactive groups: 1

Topological Properties
Globularity: 0.0734239	Sterimol/B1: 2.83781	Sterimol/B2: 3.17288	Sterimol/B3: 3.83266
Sterimol/B4: 4.36234	Sterimol/L: 12.2561

Surface and Volume Properties
Accessible surface: 379.359	Positive charged surface: 232.644	Negative charged surface: 146.715	Volume: 177.75
Hydrophobic surface: 248.732	Hydrophilic surface: 130.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.