MMsINC Database Search


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MMsINC code: MMs00672148

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

S1\C(=C/2\c3cc(ccc3NC\2=O)C)\C(=O)N(CC(=O)c2ccccc2)C1=O

InChI:

InChI=1/C20H14N2O4S/c1-11-7-8-14-13(9-11)16(18(24)21-14)17-19(25)22(20(26)27-17)10-15(23)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,24)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9475 kcal/mol

Physical Properties
Molecular Weight: 378.408 g/mol	logS: -5.91836	SlogP: 3.23652	Reactive groups: 0

Topological Properties
Globularity: 0.0415141	Sterimol/B1: 2.5895	Sterimol/B2: 3.63136	Sterimol/B3: 3.69374
Sterimol/B4: 7.08381	Sterimol/L: 18.8959

Surface and Volume Properties
Accessible surface: 599.856	Positive charged surface: 304.638	Negative charged surface: 295.218	Volume: 331.125
Hydrophobic surface: 400.639	Hydrophilic surface: 199.217

Pharmacophoric Properties
Hydrogen bond donors: 1	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.