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MMsINC code: MMs03210201

Type: Neutral
Formula: C₆H₁₁NO₃S

SMILES:

SCCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C6H11NO3S/c1-4(8)7-5(2-3-11)6(9)10/h5,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2673 kcal/mol

Physical Properties
Molecular Weight: 177.224 g/mol	logS: -0.95654	SlogP: -0.1044	Reactive groups: 1

Topological Properties
Globularity: 0.118345	Sterimol/B1: 2.73824	Sterimol/B2: 3.10814	Sterimol/B3: 3.35219
Sterimol/B4: 6.45833	Sterimol/L: 11.0861

Surface and Volume Properties
Accessible surface: 367.747	Positive charged surface: 215.525	Negative charged surface: 152.222	Volume: 160.375
Hydrophobic surface: 183.305	Hydrophilic surface: 184.442

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03210202
PUBCHEM-ZINC05138203