MMsINC Database Search


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

MMsINC code: MMs02316279

Type: Neutral
Formula: C₁₂H₁₃NO₄S₂

SMILES:

S1CCSC1(CCC(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H13NO4S2/c14-11(15)4-5-12(18-6-7-19-12)9-2-1-3-10(8-9)13(16)17/h1-3,8H,4-7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4543 kcal/mol

Physical Properties
Molecular Weight: 299.371 g/mol	logS: -4.41676	SlogP: 3.4039	Reactive groups: 0

Topological Properties
Globularity: 0.19739	Sterimol/B1: 2.48189	Sterimol/B2: 4.69809	Sterimol/B3: 5.21914
Sterimol/B4: 6.47966	Sterimol/L: 13.6383

Surface and Volume Properties
Accessible surface: 480.164	Positive charged surface: 243.599	Negative charged surface: 236.565	Volume: 251
Hydrophobic surface: 248.063	Hydrophilic surface: 232.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02316280
NCID-ZINC01682615