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NCID-ZINC04994800

MMsINC code: MMs02425805

Type: Ionized
Formula: C₅H₈NO₂S-

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)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8612 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.19 g/mol	logS: -1.13766	SlogP: -1.2111	Reactive groups: 0

Topological Properties
Globularity: 0.237771	Sterimol/B1: 2.52823	Sterimol/B2: 3.1429	Sterimol/B3: 3.74375
Sterimol/B4: 5.20231	Sterimol/L: 8.34681

Surface and Volume Properties
Accessible surface: 296.524	Positive charged surface: 177.643	Negative charged surface: 118.881	Volume: 127.125
Hydrophobic surface: 146.916	Hydrophilic surface: 149.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02425804
NCID-ZINC04994800