MMsINC Database Search


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MMsINC code: MMs00090914

Type: Neutral
Formula: C₁₄H₁₂N₂O₅S

SMILES:

S1\C(=C\C(OC)=O)\C(=O)N=C1NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H12N2O5S/c1-20-9-5-3-8(4-6-9)12(18)15-14-16-13(19)10(22-14)7-11(17)21-2/h3-7H,1-2H3,(H,15,16,18,19)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6346 kcal/mol

Physical Properties
Molecular Weight: 320.325 g/mol	logS: -4.03129	SlogP: 1.1113	Reactive groups: 0

Topological Properties
Globularity: 0.00371577	Sterimol/B1: 2.00492	Sterimol/B2: 2.37453	Sterimol/B3: 2.37547
Sterimol/B4: 6.87874	Sterimol/L: 19.5904

Surface and Volume Properties
Accessible surface: 555.464	Positive charged surface: 343.433	Negative charged surface: 212.031	Volume: 274
Hydrophobic surface: 356.386	Hydrophilic surface: 199.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.