MMsINC Database Search


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MMsINC code: MMs02287526

Type: Neutral
Formula: C₇H₁₅NO₂S₂

SMILES:

S(SCC(N)C(O)=O)C(C)(C)C

InChI:

InChI=1/C7H15NO2S2/c1-7(2,3)12-11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3945 kcal/mol

Physical Properties
Molecular Weight: 209.334 g/mol	logS: -2.35505	SlogP: 1.5782	Reactive groups: 1

Topological Properties
Globularity: 0.125131	Sterimol/B1: 2.42862	Sterimol/B2: 2.91362	Sterimol/B3: 3.99325
Sterimol/B4: 5.25921	Sterimol/L: 11.5244

Surface and Volume Properties
Accessible surface: 396.288	Positive charged surface: 232.548	Negative charged surface: 163.74	Volume: 195.625
Hydrophobic surface: 149.919	Hydrophilic surface: 246.369

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: no related molecules available.