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MMsINC code: MMs02626777

Type: Neutral
Formula: C₇H₁₃NO₃S₂

SMILES:

SC(C(=O)NC(C(O)=O)CS)(C)C

InChI:

InChI=1/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9966 kcal/mol

Physical Properties
Molecular Weight: 223.317 g/mol	logS: -2.39029	SlogP: 0.194	Reactive groups: 1

Topological Properties
Globularity: 0.132467	Sterimol/B1: 2.2211	Sterimol/B2: 3.21433	Sterimol/B3: 4.75525
Sterimol/B4: 5.64515	Sterimol/L: 10.9769

Surface and Volume Properties
Accessible surface: 408.274	Positive charged surface: 227.843	Negative charged surface: 180.431	Volume: 195.375
Hydrophobic surface: 178.032	Hydrophilic surface: 230.242

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

MMs02626778
PUBCHEM-ZINC00020222