MMsINC Database Search


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MMsINC code: MMs00484502

Type: Neutral
Formula: C₉H₁₈N₂O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9941 kcal/mol

Physical Properties
Molecular Weight: 250.319 g/mol	logS: -0.76863	SlogP: -0.983	Reactive groups: 0

Topological Properties
Globularity: 0.0626399	Sterimol/B1: 2.44519	Sterimol/B2: 3.26002	Sterimol/B3: 3.27143
Sterimol/B4: 6.47009	Sterimol/L: 14.2604

Surface and Volume Properties
Accessible surface: 472.033	Positive charged surface: 298.445	Negative charged surface: 173.588	Volume: 230.625
Hydrophobic surface: 216.539	Hydrophilic surface: 255.494

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.