MMsINC Database Search


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MMsINC code: MMs01624634

Type: Neutral
Formula: C₁₇H₁₃NO₅S

SMILES:

S1c2c(NC(=O)C1C)cc(cc2)C(Oc1cc2OCOc2cc1)=O

InChI:

InChI=1/C17H13NO5S/c1-9-16(19)18-12-6-10(2-5-15(12)24-9)17(20)23-11-3-4-13-14(7-11)22-8-21-13/h2-7,9H,8H2,1H3,(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5229 kcal/mol

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -5.15358	SlogP: 3.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0509846	Sterimol/B1: 2.34919	Sterimol/B2: 3.21419	Sterimol/B3: 4.58301
Sterimol/B4: 4.7912	Sterimol/L: 18.0027

Surface and Volume Properties
Accessible surface: 556.695	Positive charged surface: 317.695	Negative charged surface: 238.999	Volume: 293.75
Hydrophobic surface: 347.361	Hydrophilic surface: 209.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.