MMsINC Database Search


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MMsINC code: MMs03087530

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(CCc1ccccc1OC)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C17H16N2O2S/c1-21-15-9-5-2-6-12(15)10-11-22-17-18-14-8-4-3-7-13(14)16(20)19-17/h2-9H,10-11H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7664 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.11904	SlogP: 3.40197	Reactive groups: 0

Topological Properties
Globularity: 0.131551	Sterimol/B1: 2.45339	Sterimol/B2: 4.46436	Sterimol/B3: 5.3779
Sterimol/B4: 7.39688	Sterimol/L: 15.009

Surface and Volume Properties
Accessible surface: 565.944	Positive charged surface: 347.843	Negative charged surface: 218.101	Volume: 294.25
Hydrophobic surface: 443.074	Hydrophilic surface: 122.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.