MMsINC Database Search


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

MMsINC code: MMs02243074

Type: Neutral
Formula: C₉H₁₅NO₃S₂

SMILES:

S(SC(=O)N1CCCC1C(O)=O)C(C)C

InChI:

InChI=1/C9H15NO3S2/c1-6(2)14-15-9(13)10-5-3-4-7(10)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.136 kcal/mol

Physical Properties
Molecular Weight: 249.355 g/mol	logS: -3.0114	SlogP: 2.4452	Reactive groups: 1

Topological Properties
Globularity: 0.0744141	Sterimol/B1: 2.35285	Sterimol/B2: 2.92236	Sterimol/B3: 4.59387
Sterimol/B4: 6.0974	Sterimol/L: 12.8912

Surface and Volume Properties
Accessible surface: 456.866	Positive charged surface: 280.513	Negative charged surface: 176.353	Volume: 222.875
Hydrophobic surface: 278.973	Hydrophilic surface: 177.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02243075
NCID-ZINC01587145