MMsINC Database Search


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

MMsINC code: MMs03245517

Type: Neutral
Formula: C₉H₁₇NO₃S₂

SMILES:

S(C(C(=O)NC(C(O)=O)CSC)(C)C)C

InChI:

InChI=1/C9H17NO3S2/c1-9(2,15-4)8(13)10-6(5-14-3)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3167 kcal/mol

Physical Properties
Molecular Weight: 251.371 g/mol	logS: -2.39713	SlogP: 1.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0832514	Sterimol/B1: 2.14854	Sterimol/B2: 4.69471	Sterimol/B3: 4.79062
Sterimol/B4: 5.44713	Sterimol/L: 13.7403

Surface and Volume Properties
Accessible surface: 465.001	Positive charged surface: 264.441	Negative charged surface: 200.56	Volume: 231.5
Hydrophobic surface: 265.91	Hydrophilic surface: 199.091

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

MMs03245518
PUBCHEM-ZINC05350699