MMsINC Database Search


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MMsINC code: MMs01809401

Type: Neutral
Formula: C₇H₁₁NO₂S₂

SMILES:

S1CC(NC12CCSC2)C(O)=O

InChI:

InChI=1/C7H11NO2S2/c9-6(10)5-3-12-7(8-5)1-2-11-4-7/h5,8H,1-4H2,(H,9,10)/t5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6934 kcal/mol

Physical Properties
Molecular Weight: 205.302 g/mol	logS: -1.89249	SlogP: 0.6092	Reactive groups: 0

Topological Properties
Globularity: 0.188462	Sterimol/B1: 2.31023	Sterimol/B2: 3.38665	Sterimol/B3: 4.09607
Sterimol/B4: 4.78653	Sterimol/L: 11.276

Surface and Volume Properties
Accessible surface: 366.3	Positive charged surface: 229.758	Negative charged surface: 136.542	Volume: 174.875
Hydrophobic surface: 181.563	Hydrophilic surface: 184.737

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01809402
IBS-ZINC02228395