MMsINC Database Search


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MMsINC code: MMs03958121

Type: Neutral
Formula: C₂₀H₁₅N₃O₄S

SMILES:

S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N(CC(=O)Nc2ccccc2C)C1=O

InChI:

InChI=1/C20H15N3O4S/c1-11-6-2-4-8-13(11)21-15(24)10-23-19(26)17(28-20(23)27)16-12-7-3-5-9-14(12)22-18(16)25/h2-9H,10H2,1H3,(H,21,24)(H,22,25)/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8019 kcal/mol

Physical Properties
Molecular Weight: 393.423 g/mol	logS: -5.50209	SlogP: 2.99232	Reactive groups: 0

Topological Properties
Globularity: 0.0970391	Sterimol/B1: 2.97786	Sterimol/B2: 3.25502	Sterimol/B3: 5.66986
Sterimol/B4: 7.28168	Sterimol/L: 16.8243

Surface and Volume Properties
Accessible surface: 614.926	Positive charged surface: 326.579	Negative charged surface: 288.347	Volume: 343
Hydrophobic surface: 413.128	Hydrophilic surface: 201.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.