MMsINC Database Search


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MMsINC code: MMs03082706

Type: Ionized
Formula: C₁₀H₁₇N₂O₄S-

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8113 kcal/mol

Physical Properties
Molecular Weight: 261.322 g/mol	logS: -3.44461	SlogP: 0.6045	Reactive groups: 0

Topological Properties
Globularity: 0.081517	Sterimol/B1: 3.32088	Sterimol/B2: 3.32151	Sterimol/B3: 3.46722
Sterimol/B4: 5.34097	Sterimol/L: 15.7827

Surface and Volume Properties
Accessible surface: 479.229	Positive charged surface: 258.336	Negative charged surface: 220.893	Volume: 240.625
Hydrophobic surface: 328.123	Hydrophilic surface: 151.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03082705
PUBCHEM-ZINC03874973