MMsINC Database Search


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MMsINC code: MMs03403853

Type: Neutral
Formula: C₆H₁₁NO₃S

SMILES:

SCC(=O)CCC(N)C(O)=O

InChI:

InChI=1/C6H11NO3S/c7-5(6(9)10)2-1-4(8)3-11/h5,11H,1-3,7H2,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6221 kcal/mol

Physical Properties
Molecular Weight: 177.224 g/mol	logS: -0.68124	SlogP: -0.3226	Reactive groups: 1

Topological Properties
Globularity: 0.0731894	Sterimol/B1: 2.6257	Sterimol/B2: 2.8803	Sterimol/B3: 3.12368
Sterimol/B4: 4.11268	Sterimol/L: 12.5525

Surface and Volume Properties
Accessible surface: 369.452	Positive charged surface: 224.8	Negative charged surface: 144.652	Volume: 157.5
Hydrophobic surface: 140.931	Hydrophilic surface: 228.521

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.