MMsINC Database Search


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MMsINC code: MMs02122107

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S

SMILES:

s1ccc(NC(=O)CNC(=O)c2ccccc2)c1C(OC)=O

InChI:

InChI=1/C15H14N2O4S/c1-21-15(20)13-11(7-8-22-13)17-12(18)9-16-14(19)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6033 kcal/mol

Physical Properties
Molecular Weight: 318.353 g/mol	logS: -3.71584	SlogP: 1.9032	Reactive groups: 0

Topological Properties
Globularity: 0.00465399	Sterimol/B1: 2.3339	Sterimol/B2: 2.34107	Sterimol/B3: 2.62081
Sterimol/B4: 7.56352	Sterimol/L: 18.5993

Surface and Volume Properties
Accessible surface: 558.009	Positive charged surface: 317.222	Negative charged surface: 240.788	Volume: 282.25
Hydrophobic surface: 442.267	Hydrophilic surface: 115.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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.