MMsINC Database Search


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MMsINC code: MMs02859570

Type: Ionized
Formula: C₁₀H₁₇N₂O₄S-

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)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.65996 kcal/mol

Physical Properties
Molecular Weight: 261.322 g/mol	logS: -1.97792	SlogP: -0.6602	Reactive groups: 0

Topological Properties
Globularity: 0.0464646	Sterimol/B1: 2.90028	Sterimol/B2: 3.64988	Sterimol/B3: 3.97246
Sterimol/B4: 5.99662	Sterimol/L: 15.3228

Surface and Volume Properties
Accessible surface: 504.668	Positive charged surface: 306.696	Negative charged surface: 197.972	Volume: 242.75
Hydrophobic surface: 274.69	Hydrophilic surface: 229.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02859569
PUBCHEM-ZINC02032773