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PUBCHEM-ZINC05829744

MMsINC code: MMs03404737

Type: Ionized
Formula: C₂H₉N₂S+

SMILES:

SC(N)C[NH3+]

InChI:

InChI=1/C2H8N2S/c3-1-2(4)5/h2,5H,1,3-4H2/p+1/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.92315 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 93.174 g/mol	logS: 0.18194	SlogP: -1.5571	Reactive groups: 1

Topological Properties
Globularity: 0.469487	Sterimol/B1: 2.34596	Sterimol/B2: 2.54885	Sterimol/B3: 3.52194
Sterimol/B4: 4.0428	Sterimol/L: 7.0274

Surface and Volume Properties
Accessible surface: 255.663	Positive charged surface: 195.267	Negative charged surface: 60.3957	Volume: 92.625
Hydrophobic surface: 74.8892	Hydrophilic surface: 180.7738

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

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Parent related molecule:

MMs03404736
PUBCHEM-ZINC05829744