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MMsINC code: MMs01809403

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)=42.253 kcal/mol

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

Topological Properties
Globularity: 0.204337	Sterimol/B1: 2.66336	Sterimol/B2: 3.00517	Sterimol/B3: 4.36173
Sterimol/B4: 4.5448	Sterimol/L: 11.1408

Surface and Volume Properties
Accessible surface: 368.224	Positive charged surface: 232.819	Negative charged surface: 135.405	Volume: 173.25
Hydrophobic surface: 183.063	Hydrophilic surface: 185.161

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

MMs01809404
IBS-ZINC02228397