MMsINC Database Search


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MMsINC code: MMs02234904

Type: Ionized
Formula: C₉H₁₆N₃O₄S-

SMILES:

S(CCC(N)C(=O)NC(CC(=O)N)C(=O)[O-])C

InChI:

InChI=1/C9H17N3O4S/c1-17-3-2-5(10)8(14)12-6(9(15)16)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9665 kcal/mol

Physical Properties
Molecular Weight: 262.31 g/mol	logS: -1.06489	SlogP: -2.8231	Reactive groups: 0

Topological Properties
Globularity: 0.0439055	Sterimol/B1: 2.93658	Sterimol/B2: 3.19178	Sterimol/B3: 4.01296
Sterimol/B4: 5.32211	Sterimol/L: 15.281

Surface and Volume Properties
Accessible surface: 483.348	Positive charged surface: 278.631	Negative charged surface: 204.717	Volume: 231.5
Hydrophobic surface: 197.703	Hydrophilic surface: 285.645

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02234903
NCID-ZINC01576325