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MMsINC code: MMs03033169

Type: Neutral
Formula: C₇H₁₃NO₄S

SMILES:

S(C(CC)C(O)=O)CC(N)C(O)=O

InChI:

InChI=1/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3305 kcal/mol

Physical Properties
Molecular Weight: 207.25 g/mol	logS: -0.79444	SlogP: -0.0053	Reactive groups: 0

Topological Properties
Globularity: 0.150238	Sterimol/B1: 2.0734	Sterimol/B2: 3.19161	Sterimol/B3: 3.99518
Sterimol/B4: 6.6332	Sterimol/L: 11.6987

Surface and Volume Properties
Accessible surface: 401.419	Positive charged surface: 256.042	Negative charged surface: 145.377	Volume: 181.75
Hydrophobic surface: 140.732	Hydrophilic surface: 260.687

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03033170
PUBCHEM-ZINC03647398