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MMsINC code: MMs01302390

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S1\C(=C\c2ccccc2OC)\C(=O)N(CCNC(=O)c2ccccc2)C1=O

InChI:

InChI=1/C20H18N2O4S/c1-26-16-10-6-5-9-15(16)13-17-19(24)22(20(25)27-17)12-11-21-18(23)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,23)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7144 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -4.97552	SlogP: 3.1615	Reactive groups: 0

Topological Properties
Globularity: 0.0521212	Sterimol/B1: 3.03329	Sterimol/B2: 4.86014	Sterimol/B3: 4.9819
Sterimol/B4: 6.42226	Sterimol/L: 19.4333

Surface and Volume Properties
Accessible surface: 646.859	Positive charged surface: 371.941	Negative charged surface: 274.918	Volume: 346.75
Hydrophobic surface: 493.189	Hydrophilic surface: 153.67

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.