MMsINC Database Search


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

MMsINC code: MMs01534378

Type: Neutral
Formula: C₉H₁₁NO₅S

SMILES:

S(=O)(=O)(N(OC)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C9H11NO5S/c1-10(15-2)16(13,14)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3733 kcal/mol

Physical Properties
Molecular Weight: 245.255 g/mol	logS: -1.34083	SlogP: 0.5667	Reactive groups: 1

Topological Properties
Globularity: 0.0695572	Sterimol/B1: 2.10665	Sterimol/B2: 2.17854	Sterimol/B3: 4.28995
Sterimol/B4: 6.60094	Sterimol/L: 13.1327

Surface and Volume Properties
Accessible surface: 426.697	Positive charged surface: 265.549	Negative charged surface: 161.148	Volume: 203.625
Hydrophobic surface: 280.625	Hydrophilic surface: 146.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01534379
ENAMINE-ZINC04206659