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MMsINC code: MMs03082705

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2275 kcal/mol

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

Topological Properties
Globularity: 0.0714478	Sterimol/B1: 2.87408	Sterimol/B2: 3.68852	Sterimol/B3: 3.87081
Sterimol/B4: 4.8438	Sterimol/L: 16.3903

Surface and Volume Properties
Accessible surface: 485.07	Positive charged surface: 279.253	Negative charged surface: 205.817	Volume: 239
Hydrophobic surface: 324.71	Hydrophilic surface: 160.36

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

MMs03082706
PUBCHEM-ZINC03874973