MMsINC Database Search


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MMsINC code: MMs02417573

Type: Ionized
Formula: C₆H₁₀N₃O₃S-

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)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.1165 kcal/mol

Physical Properties
Molecular Weight: 204.23 g/mol	logS: -1.55392	SlogP: -2.13233	Reactive groups: 0

Topological Properties
Globularity: 0.100669	Sterimol/B1: 1.65247	Sterimol/B2: 4.60718	Sterimol/B3: 4.65124
Sterimol/B4: 4.96666	Sterimol/L: 11.7382

Surface and Volume Properties
Accessible surface: 395.095	Positive charged surface: 224.282	Negative charged surface: 170.813	Volume: 175.375
Hydrophobic surface: 122.212	Hydrophilic surface: 272.883

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02417572
NCID-ZINC04945855