MMsINC Database Search


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MMsINC code: MMs00930538

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

S(Cc1ccccc1)C=1NC(=O)CC(C=1C#N)c1cc2OCOc2cc1

InChI:

InChI=1/C20H16N2O3S/c21-10-16-15(14-6-7-17-18(8-14)25-12-24-17)9-19(23)22-20(16)26-11-13-4-2-1-3-5-13/h1-8,15H,9,11-12H2,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7273 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -5.22697	SlogP: 3.95378	Reactive groups: 0

Topological Properties
Globularity: 0.0789097	Sterimol/B1: 3.42396	Sterimol/B2: 4.8566	Sterimol/B3: 5.24266
Sterimol/B4: 6.43884	Sterimol/L: 17.9823

Surface and Volume Properties
Accessible surface: 606.866	Positive charged surface: 334.43	Negative charged surface: 272.435	Volume: 333.25
Hydrophobic surface: 407.763	Hydrophilic surface: 199.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.