MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02856946

Type: Neutral
Formula: C₇H₁₁NO₃S₂

SMILES:

S1SCC(NC(=O)C1(C)C)C(O)=O

InChI:

InChI=1/C7H11NO3S2/c1-7(2)6(11)8-4(5(9)10)3-12-13-7/h4H,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)=80.4962 kcal/mol

Physical Properties
Molecular Weight: 221.301 g/mol	logS: -2.65789	SlogP: 0.7294	Reactive groups: 1

Topological Properties
Globularity: 0.236453	Sterimol/B1: 3.21282	Sterimol/B2: 3.61442	Sterimol/B3: 4.24951
Sterimol/B4: 4.46678	Sterimol/L: 10.0238

Surface and Volume Properties
Accessible surface: 360.417	Positive charged surface: 208.533	Negative charged surface: 151.884	Volume: 180.75
Hydrophobic surface: 143.343	Hydrophilic surface: 217.074

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02856947
PUBCHEM-ZINC02021889