MMsINC Database Search


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MMsINC code: MMs00484188

Type: Ionized
Formula: C₉H₁₇N₂O₄S-

SMILES:

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

InChI:

InChI=1/C9H18N2O4S/c1-5(12)7(10)8(13)11-6(9(14)15)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/p-1/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8715 kcal/mol

Physical Properties
Molecular Weight: 249.311 g/mol	logS: -1.02908	SlogP: -2.3177	Reactive groups: 0

Topological Properties
Globularity: 0.115836	Sterimol/B1: 2.22292	Sterimol/B2: 3.06156	Sterimol/B3: 5.22195
Sterimol/B4: 6.21665	Sterimol/L: 14.0298

Surface and Volume Properties
Accessible surface: 460.754	Positive charged surface: 270.892	Negative charged surface: 189.863	Volume: 226.25
Hydrophobic surface: 227.638	Hydrophilic surface: 233.116

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

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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Parent related molecule:

MMs00484187
BACHEM-ZINC02561114