MMsINC Database Search


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MMsINC code: MMs00485405

Type: Neutral
Formula: C₄H₉N₃O₂S

SMILES:

SCC(NC(N)=N)C(O)=O

InChI:

InChI=1/C4H9N3O2S/c5-4(6)7-2(1-10)3(8)9/h2,10H,1H2,(H,8,9)(H4,5,6,7)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.37278 kcal/mol

Physical Properties
Molecular Weight: 163.201 g/mol	logS: -0.89538	SlogP: -1.14753	Reactive groups: 1

Topological Properties
Globularity: 0.201978	Sterimol/B1: 2.53156	Sterimol/B2: 3.33564	Sterimol/B3: 3.45811
Sterimol/B4: 4.9187	Sterimol/L: 9.76985

Surface and Volume Properties
Accessible surface: 323.643	Positive charged surface: 208.52	Negative charged surface: 115.122	Volume: 136.5
Hydrophobic surface: 76.8836	Hydrophilic surface: 246.7594

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.