MMsINC Database Search


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MMsINC code: MMs00700800

Type: Neutral
Formula: C₁₄H₁₇NO₅S

SMILES:

S(CC(NC(=O)c1ccccc1)C(OC)=O)CC(OC)=O

InChI:

InChI=1/C14H17NO5S/c1-19-12(16)9-21-8-11(14(18)20-2)15-13(17)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9553 kcal/mol

Physical Properties
Molecular Weight: 311.358 g/mol	logS: -3.33923	SlogP: 0.8642	Reactive groups: 1

Topological Properties
Globularity: 0.0685575	Sterimol/B1: 3.30695	Sterimol/B2: 3.60024	Sterimol/B3: 3.88204
Sterimol/B4: 9.78259	Sterimol/L: 15.9446

Surface and Volume Properties
Accessible surface: 581.617	Positive charged surface: 390.409	Negative charged surface: 191.208	Volume: 284.25
Hydrophobic surface: 447.491	Hydrophilic surface: 134.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.