MMsINC Database Search


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MMsINC code: MMs02350499

Type: Neutral
Formula: C₁₃H₁₅NO₅S

SMILES:

S(CCC(NC(=O)c1ccccc1C(O)=O)C(O)=O)C

InChI:

InChI=1/C13H15NO5S/c1-20-7-6-10(13(18)19)14-11(15)8-4-2-3-5-9(8)12(16)17/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2588 kcal/mol

Physical Properties
Molecular Weight: 297.331 g/mol	logS: -2.6899	SlogP: 1.3209	Reactive groups: 0

Topological Properties
Globularity: 0.0418328	Sterimol/B1: 3.10671	Sterimol/B2: 3.2016	Sterimol/B3: 3.29366
Sterimol/B4: 8.30453	Sterimol/L: 14.201

Surface and Volume Properties
Accessible surface: 519.68	Positive charged surface: 301.446	Negative charged surface: 218.235	Volume: 262.75
Hydrophobic surface: 293.113	Hydrophilic surface: 226.567

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02350500
NCID-ZINC01726844