MMsINC Database Search


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MMsINC code: MMs00485419

Type: Neutral
Formula: C₁₀H₁₈N₂O₅S

SMILES:

SCC(NC(=O)C(N)CCC(O)=O)C(OCC)=O

InChI:

InChI=1/C10H18N2O5S/c1-2-17-10(16)7(5-18)12-9(15)6(11)3-4-8(13)14/h6-7,18H,2-5,11H2,1H3,(H,12,15)(H,13,14)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5394 kcal/mol

Physical Properties
Molecular Weight: 278.329 g/mol	logS: -1.25784	SlogP: -0.8438	Reactive groups: 1

Topological Properties
Globularity: 0.0408013	Sterimol/B1: 2.72614	Sterimol/B2: 3.10076	Sterimol/B3: 3.26336
Sterimol/B4: 7.27995	Sterimol/L: 15.6296

Surface and Volume Properties
Accessible surface: 519.077	Positive charged surface: 352.109	Negative charged surface: 166.968	Volume: 248.625
Hydrophobic surface: 251.375	Hydrophilic surface: 267.702

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.