MMsINC Database Search


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MMsINC code: MMs02417572

Type: Neutral
Formula: C₆H₁₁N₃O₃S

SMILES:

S(CC(NC(=O)C)C(O)=O)C(N)=N

InChI:

InChI=1/C6H11N3O3S/c1-3(10)9-4(5(11)12)2-13-6(7)8/h4H,2H2,1H3,(H3,7,8)(H,9,10)(H,11,12)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.96656 kcal/mol

Physical Properties
Molecular Weight: 205.238 g/mol	logS: -1.29347	SlogP: -0.79763	Reactive groups: 0

Topological Properties
Globularity: 0.0686296	Sterimol/B1: 1.64432	Sterimol/B2: 4.15055	Sterimol/B3: 4.75275
Sterimol/B4: 4.90072	Sterimol/L: 12.1273

Surface and Volume Properties
Accessible surface: 400.357	Positive charged surface: 243.562	Negative charged surface: 156.795	Volume: 175.875
Hydrophobic surface: 120.11	Hydrophilic surface: 280.247

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02417573
NCID-ZINC04945855