MMsINC Database Search


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MMsINC code: MMs01535055

Type: Neutral
Formula: C₉H₁₁NO₅S

SMILES:

S(=O)(=O)(N(OC)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C9H11NO5S/c1-10(15-2)16(13,14)8-5-3-7(4-6-8)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)=53.4885 kcal/mol

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

Topological Properties
Globularity: 0.0705033	Sterimol/B1: 2.1607	Sterimol/B2: 2.17017	Sterimol/B3: 4.37927
Sterimol/B4: 5.56592	Sterimol/L: 13.5958

Surface and Volume Properties
Accessible surface: 426.476	Positive charged surface: 266.207	Negative charged surface: 160.269	Volume: 203.5
Hydrophobic surface: 281.123	Hydrophilic surface: 145.353

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

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Ions/Tautomers related molecules

MMs01535056
ENAMINE-ZINC04218162