MMsINC Database Search


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MMsINC code: MMs00483733

Type: Ionized
Formula: C₉H₁₆N₃O₄S-

SMILES:

S(CCC(N)C(=O)NCC(=O)NCC(=O)[O-])C

InChI:

InChI=1/C9H17N3O4S/c1-17-3-2-6(10)9(16)12-4-7(13)11-5-8(14)15/h6H,2-5,10H2,1H3,(H,11,13)(H,12,16)(H,14,15)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3451 kcal/mol

Physical Properties
Molecular Weight: 262.31 g/mol	logS: -1.07698	SlogP: -2.9509	Reactive groups: 0

Topological Properties
Globularity: 0.0186538	Sterimol/B1: 2.85943	Sterimol/B2: 2.86275	Sterimol/B3: 3.22837
Sterimol/B4: 3.95439	Sterimol/L: 19.239

Surface and Volume Properties
Accessible surface: 515.907	Positive charged surface: 314.471	Negative charged surface: 201.436	Volume: 234.625
Hydrophobic surface: 234.069	Hydrophilic surface: 281.838

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

MMs00483732
BACHEM-ZINC02556627