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MMsINC code: MMs02312624

Type: Neutral
Formula: C₆H₁₁NO₄S

SMILES:

S(CC(N)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)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1081 kcal/mol

Physical Properties
Molecular Weight: 193.223 g/mol	logS: -0.14738	SlogP: -0.3938	Reactive groups: 0

Topological Properties
Globularity: 0.0498098	Sterimol/B1: 2.57403	Sterimol/B2: 3.18291	Sterimol/B3: 3.33846
Sterimol/B4: 3.77739	Sterimol/L: 13.4747

Surface and Volume Properties
Accessible surface: 387.214	Positive charged surface: 245.851	Negative charged surface: 141.364	Volume: 165.125
Hydrophobic surface: 119.794	Hydrophilic surface: 267.42

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

MMs02312625
NCID-ZINC01677634