MMsINC Database Search


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MMsINC code: MMs03082707

Type: Neutral
Formula: C₁₀H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C10H18N2O4S/c1-4-5-6-7(13)11-8(9(14)15)10(2,3)17-12-16/h8H,4-6H2,1-3H3,(H,11,13)(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2053 kcal/mol

Physical Properties
Molecular Weight: 262.33 g/mol	logS: -3.18416	SlogP: 1.9392	Reactive groups: 0

Topological Properties
Globularity: 0.0714572	Sterimol/B1: 2.8744	Sterimol/B2: 3.68847	Sterimol/B3: 3.87152
Sterimol/B4: 4.8429	Sterimol/L: 16.3907

Surface and Volume Properties
Accessible surface: 482.83	Positive charged surface: 277.929	Negative charged surface: 204.901	Volume: 239.125
Hydrophobic surface: 325.36	Hydrophilic surface: 157.47

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03082708
PUBCHEM-ZINC03874974