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NCID-ZINC04994800

MMsINC code: MMs02425804

Type: Neutral
Formula: C₅H₉NO₂S

SMILES:

S1CCNC1(C(O)=O)C

InChI:

InChI=1/C5H9NO2S/c1-5(4(7)8)6-2-3-9-5/h6H,2-3H2,1H3,(H,7,8)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8282 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.198 g/mol	logS: -0.87721	SlogP: 0.1236	Reactive groups: 0

Topological Properties
Globularity: 0.240981	Sterimol/B1: 2.179	Sterimol/B2: 2.94719	Sterimol/B3: 3.88428
Sterimol/B4: 5.04142	Sterimol/L: 9.00746

Surface and Volume Properties
Accessible surface: 307.04	Positive charged surface: 203.725	Negative charged surface: 103.315	Volume: 130.5
Hydrophobic surface: 145.493	Hydrophilic surface: 161.547

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

MMs02425805
NCID-ZINC04994800