MMsINC Database Search


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MMsINC code: MMs03400426

Type: Neutral
Formula: C₁₂H₂₁NO₅S

SMILES:

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

InChI:

InChI=1/C12H21NO5S/c1-3-4-6-18-11(15)5-7-19-8-10(12(16)17)13-9(2)14/h10H,3-8H2,1-2H3,(H,13,14)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1944 kcal/mol

Physical Properties
Molecular Weight: 291.368 g/mol	logS: -2.09248	SlogP: 1.0423	Reactive groups: 1

Topological Properties
Globularity: 0.0197671	Sterimol/B1: 2.97335	Sterimol/B2: 2.99301	Sterimol/B3: 4.39157
Sterimol/B4: 5.54173	Sterimol/L: 19.0989

Surface and Volume Properties
Accessible surface: 585.831	Positive charged surface: 394.673	Negative charged surface: 191.159	Volume: 276
Hydrophobic surface: 368.735	Hydrophilic surface: 217.096

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03400427
PUBCHEM-ZINC05821374