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MMsINC code: MMs02859569

Type: Neutral
Formula: C₁₀H₁₈N₂O₄S

SMILES:

S(CC(NC(=O)C)C(O)=O)C(=O)NCC(C)C

InChI:

InChI=1/C10H18N2O4S/c1-6(2)4-11-10(16)17-5-8(9(14)15)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.06175 kcal/mol

Physical Properties
Molecular Weight: 262.33 g/mol	logS: -1.71747	SlogP: 0.6745	Reactive groups: 0

Topological Properties
Globularity: 0.0493271	Sterimol/B1: 2.56349	Sterimol/B2: 4.10904	Sterimol/B3: 4.85206
Sterimol/B4: 5.08271	Sterimol/L: 15.4765

Surface and Volume Properties
Accessible surface: 514.899	Positive charged surface: 327.216	Negative charged surface: 187.684	Volume: 243
Hydrophobic surface: 267.563	Hydrophilic surface: 247.336

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02859570
PUBCHEM-ZINC02032773