MMsINC Database Search


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MMsINC code: MMs02329772

Type: Neutral
Formula: C₅H₉NO₂S₂

SMILES:

S1CCSC1C(N)C(O)=O

InChI:

InChI=1/C5H9NO2S2/c6-3(4(7)8)5-9-1-2-10-5/h3,5H,1-2,6H2,(H,7,8)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4133 kcal/mol

Physical Properties
Molecular Weight: 179.264 g/mol	logS: -1.29107	SlogP: 0.2044	Reactive groups: 0

Topological Properties
Globularity: 0.105171	Sterimol/B1: 2.64751	Sterimol/B2: 2.87691	Sterimol/B3: 3.20978
Sterimol/B4: 4.7212	Sterimol/L: 9.88001

Surface and Volume Properties
Accessible surface: 334.053	Positive charged surface: 213.936	Negative charged surface: 120.117	Volume: 148.25
Hydrophobic surface: 130.259	Hydrophilic surface: 203.794

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

MMs02329773
NCID-ZINC01699830