MMsINC Database Search


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MMsINC code: MMs02330727

Type: Ionized
Formula: C₇H₁₂NO₄S-

SMILES:

S(CCC(=O)[O-])C(=O)NCCOC

InChI:

InChI=1/C7H13NO4S/c1-12-4-3-8-7(11)13-5-2-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.8497 kcal/mol

Physical Properties
Molecular Weight: 206.242 g/mol	logS: -1.0918	SlogP: -0.7844	Reactive groups: 0

Topological Properties
Globularity: 0.0574114	Sterimol/B1: 2.18562	Sterimol/B2: 3.01943	Sterimol/B3: 3.15901
Sterimol/B4: 5.1109	Sterimol/L: 14.2355

Surface and Volume Properties
Accessible surface: 421.826	Positive charged surface: 279.149	Negative charged surface: 142.676	Volume: 182.375
Hydrophobic surface: 232.591	Hydrophilic surface: 189.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02330726
NCID-ZINC01701150