MMsINC Database Search


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MMsINC code: MMs01032031

Type: Neutral
Formula: C₁₈H₁₃NO₄S₂

SMILES:

s1ccc(NC(=O)c2sc-3c(c2)COc2c-3cccc2)c1C(OC)=O

InChI:

InChI=1/C18H13NO4S2/c1-22-18(21)16-12(6-7-24-16)19-17(20)14-8-10-9-23-13-5-3-2-4-11(13)15(10)25-14/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1911 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -5.9179	SlogP: 4.6743	Reactive groups: 0

Topological Properties
Globularity: 0.00583757	Sterimol/B1: 2.01006	Sterimol/B2: 2.41171	Sterimol/B3: 2.68832
Sterimol/B4: 8.42219	Sterimol/L: 16.8409

Surface and Volume Properties
Accessible surface: 589.362	Positive charged surface: 323.453	Negative charged surface: 265.909	Volume: 314.875
Hydrophobic surface: 499.242	Hydrophilic surface: 90.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.