MMsINC Database Search


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MMsINC code: MMs02235202

Type: Neutral
Formula: C₁₁H₂₀N₂O₄S

SMILES:

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

InChI:

InChI=1/C11H20N2O4S/c1-7(2)9(11(16)17)13-10(15)8(12-6-14)4-5-18-3/h6-9H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9835 kcal/mol

Physical Properties
Molecular Weight: 276.357 g/mol	logS: -1.7522	SlogP: 0.0795	Reactive groups: 0

Topological Properties
Globularity: 0.0953605	Sterimol/B1: 2.09397	Sterimol/B2: 4.32252	Sterimol/B3: 5.27067
Sterimol/B4: 5.45123	Sterimol/L: 14.238

Surface and Volume Properties
Accessible surface: 506.431	Positive charged surface: 334.372	Negative charged surface: 172.059	Volume: 259
Hydrophobic surface: 265.617	Hydrophilic surface: 240.814

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02235203
NCID-ZINC01576666