MMsINC Database Search


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MMsINC code: MMs00674788

Type: Neutral
Formula: C₁₈H₁₅NO₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2)\C(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C18H15NO5S/c1-2-23-16(20)11-19-17(21)15(25-18(19)22)10-13-8-9-14(24-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2824 kcal/mol

Physical Properties
Molecular Weight: 357.386 g/mol	logS: -5.8668	SlogP: 3.546	Reactive groups: 1

Topological Properties
Globularity: 0.0316924	Sterimol/B1: 2.44069	Sterimol/B2: 4.38564	Sterimol/B3: 4.49192
Sterimol/B4: 6.0584	Sterimol/L: 19.5886

Surface and Volume Properties
Accessible surface: 606.258	Positive charged surface: 330.557	Negative charged surface: 275.701	Volume: 319.375
Hydrophobic surface: 438.174	Hydrophilic surface: 168.084

Pharmacophoric Properties
Hydrogen bond donors: 0	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.