MMsINC Database Search


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MMsINC code: MMs02856748

Type: Neutral
Formula: C₆H₁₁NO₂S

SMILES:

S(CCC(N)C(O)=O)C=C

InChI:

InChI=1/C6H11NO2S/c1-2-10-4-3-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4211 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.73437	SlogP: 0.6651	Reactive groups: 0

Topological Properties
Globularity: 0.0590083	Sterimol/B1: 2.66973	Sterimol/B2: 2.77578	Sterimol/B3: 3.09537
Sterimol/B4: 4.14203	Sterimol/L: 12.729

Surface and Volume Properties
Accessible surface: 362.475	Positive charged surface: 207.755	Negative charged surface: 154.72	Volume: 154.375
Hydrophobic surface: 145.216	Hydrophilic surface: 217.259

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: no related molecules available.