MMsINC Database Search


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MMsINC code: MMs01549835

Type: Neutral
Formula: C₁₇H₁₇NO₅S

SMILES:

s1cccc1C(NC(=O)COC(=O)c1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C17H17NO5S/c1-11(14-4-3-9-24-14)18-15(19)10-23-17(21)13-7-5-12(6-8-13)16(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6642 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -4.22269	SlogP: 2.6644	Reactive groups: 0

Topological Properties
Globularity: 0.0262312	Sterimol/B1: 2.13137	Sterimol/B2: 3.00582	Sterimol/B3: 5.23916
Sterimol/B4: 6.00592	Sterimol/L: 20.5597

Surface and Volume Properties
Accessible surface: 620.638	Positive charged surface: 366.897	Negative charged surface: 253.74	Volume: 316
Hydrophobic surface: 480.967	Hydrophilic surface: 139.671

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.