MMsINC Database Search


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MMsINC code: MMs02312625

Type: Ionized
Formula: C₆H₁₀NO₄S-

SMILES:

S(CC([NH3+])C(=O)[O-])CCC(=O)[O-]

InChI:

InChI=1/C6H11NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.78697 kcal/mol

Physical Properties
Molecular Weight: 192.215 g/mol	logS: -0.64389	SlogP: -3.78	Reactive groups: 0

Topological Properties
Globularity: 0.0623731	Sterimol/B1: 2.7739	Sterimol/B2: 2.84396	Sterimol/B3: 3.21418
Sterimol/B4: 4.39818	Sterimol/L: 12.866

Surface and Volume Properties
Accessible surface: 375.584	Positive charged surface: 211.382	Negative charged surface: 164.202	Volume: 161.375
Hydrophobic surface: 113.847	Hydrophilic surface: 261.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs02312624
NCID-ZINC01677634