MMsINC Database Search


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MMsINC code: MMs02814268

Type: Neutral
Formula: C₁₀H₁₈N₂O₅S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1201 kcal/mol

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

Topological Properties
Globularity: 0.0361425	Sterimol/B1: 2.57071	Sterimol/B2: 3.54162	Sterimol/B3: 3.54612
Sterimol/B4: 5.87394	Sterimol/L: 17.0096

Surface and Volume Properties
Accessible surface: 520.669	Positive charged surface: 355.201	Negative charged surface: 165.468	Volume: 247.375
Hydrophobic surface: 250.014	Hydrophilic surface: 270.655

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.