MMsINC Database Search


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MMsINC code: MMs01535206

Type: Neutral
Formula: C₁₂H₁₅NO₅S

SMILES:

S(=O)(=O)(CCC(NC(=O)c1ccccc1)C(O)=O)C

InChI:

InChI=1/C12H15NO5S/c1-19(17,18)8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6126 kcal/mol

Physical Properties
Molecular Weight: 285.32 g/mol	logS: -1.83979	SlogP: 0.3043	Reactive groups: 0

Topological Properties
Globularity: 0.0992478	Sterimol/B1: 2.06574	Sterimol/B2: 2.82074	Sterimol/B3: 4.11834
Sterimol/B4: 8.82516	Sterimol/L: 14.0001

Surface and Volume Properties
Accessible surface: 504.059	Positive charged surface: 259.076	Negative charged surface: 244.983	Volume: 248.25
Hydrophobic surface: 318.518	Hydrophilic surface: 185.541

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs01535207
ENAMINE-ZINC04218289