MMsINC Database Search


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MMsINC code: MMs03405049

Type: Neutral
Formula: C₃H₆NO₂S-

SMILES:

SCC([NH-])C(O)=O

InChI:

InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/q-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9772 kcal/mol

Physical Properties
Molecular Weight: 120.152 g/mol	logS: -0.29059	SlogP: -0.3477	Reactive groups: 1

Topological Properties
Globularity: 0.151519	Sterimol/B1: 2.49959	Sterimol/B2: 2.5485	Sterimol/B3: 3.3274
Sterimol/B4: 4.2599	Sterimol/L: 9.02741

Surface and Volume Properties
Accessible surface: 275.674	Positive charged surface: 149.236	Negative charged surface: 126.438	Volume: 101
Hydrophobic surface: 84.7262	Hydrophilic surface: 190.9478

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	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.