MMsINC Database Search


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MMsINC code: MMs00290523

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(CC(=O)c1ccc(cc1C)C)C1=NC(=O)c2c(N1)cccc2

InChI:

InChI=1/C18H16N2O2S/c1-11-7-8-13(12(2)9-11)16(21)10-23-18-19-15-6-4-3-5-14(15)17(22)20-18/h3-9H,10H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5703 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -6.28638	SlogP: 3.84124	Reactive groups: 0

Topological Properties
Globularity: 0.00562022	Sterimol/B1: 2.41534	Sterimol/B2: 2.44924	Sterimol/B3: 2.51731
Sterimol/B4: 6.43338	Sterimol/L: 18.4113

Surface and Volume Properties
Accessible surface: 567.511	Positive charged surface: 318.003	Negative charged surface: 249.508	Volume: 304.25
Hydrophobic surface: 429.537	Hydrophilic surface: 137.974

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.