MMsINC Database Search


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MMsINC code: MMs03496088

Type: Ionized
Formula: C₇H₁₂NO₄S-

SMILES:

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

InChI:

InChI=1/C7H13NO4S/c1-4(6(9)10)2-13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.86287 kcal/mol

Physical Properties
Molecular Weight: 206.242 g/mol	logS: -0.84566	SlogP: -3.534	Reactive groups: 0

Topological Properties
Globularity: 0.0987163	Sterimol/B1: 2.21049	Sterimol/B2: 2.65407	Sterimol/B3: 4.44552
Sterimol/B4: 4.506	Sterimol/L: 12.8103

Surface and Volume Properties
Accessible surface: 400.318	Positive charged surface: 229.121	Negative charged surface: 171.197	Volume: 179
Hydrophobic surface: 137.469	Hydrophilic surface: 262.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs03496087
PUBCHEM-ZINC06020915