MMsINC Database Search


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MMsINC code: MMs01248779

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N(C(C(O)=O)C)C1=O

InChI:

InChI=1/C14H13NO5S/c1-8(13(17)18)15-12(16)11(21-14(15)19)7-9-3-5-10(20-2)6-4-9/h3-8H,1-2H3,(H,17,18)/b11-7-/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5432 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.3581	SlogP: 2.2046	Reactive groups: 0

Topological Properties
Globularity: 0.0423245	Sterimol/B1: 2.43625	Sterimol/B2: 2.99016	Sterimol/B3: 5.07064
Sterimol/B4: 5.49264	Sterimol/L: 16.5451

Surface and Volume Properties
Accessible surface: 511.189	Positive charged surface: 289.404	Negative charged surface: 221.784	Volume: 262.875
Hydrophobic surface: 299.492	Hydrophilic surface: 211.697

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01248780
ENAMINE-ZINC02234165