MMsINC Database Search


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MMsINC code: MMs03034457

Type: Ionized
Formula: C₆H₁₂NO₃S-

SMILES:

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

InChI:

InChI=1/C6H13NO3S/c1-11-3-2-5(6(9)10)7-4-8/h5,7-8H,2-4H2,1H3,(H,9,10)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0954 kcal/mol

Physical Properties
Molecular Weight: 178.232 g/mol	logS: -0.31038	SlogP: -1.6026	Reactive groups: 0

Topological Properties
Globularity: 0.0938388	Sterimol/B1: 2.88289	Sterimol/B2: 2.97835	Sterimol/B3: 3.84308
Sterimol/B4: 4.92696	Sterimol/L: 11.5246

Surface and Volume Properties
Accessible surface: 378.182	Positive charged surface: 217.271	Negative charged surface: 160.912	Volume: 161.875
Hydrophobic surface: 182.455	Hydrophilic surface: 195.727

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

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Parent related molecule:

MMs03034456
PUBCHEM-ZINC03652356