MMsINC Database Search


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MMsINC code: MMs01977047

Type: Neutral
Formula: C₁₈H₁₅NO₄S

SMILES:

s1c2c(cccc2)c(NC(=O)c2cc(OC)ccc2)c1C(OC)=O

InChI:

InChI=1/C18H15NO4S/c1-22-12-7-5-6-11(10-12)17(20)19-15-13-8-3-4-9-14(13)24-16(15)18(21)23-2/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5175 kcal/mol

Physical Properties
Molecular Weight: 341.387 g/mol	logS: -5.44033	SlogP: 3.9488	Reactive groups: 0

Topological Properties
Globularity: 0.04358	Sterimol/B1: 2.20646	Sterimol/B2: 4.22196	Sterimol/B3: 5.76725
Sterimol/B4: 7.13442	Sterimol/L: 15.5959

Surface and Volume Properties
Accessible surface: 577.885	Positive charged surface: 352.416	Negative charged surface: 221.947	Volume: 309.125
Hydrophobic surface: 512.557	Hydrophilic surface: 65.328

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.