MMsINC Database Search


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MMsINC code: MMs00070196

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

S(CC(=O)Nc1ccccc1)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C18H16N2OS/c1-13-11-18(20-16-10-6-5-9-15(13)16)22-12-17(21)19-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9575 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -5.77643	SlogP: 4.27402	Reactive groups: 0

Topological Properties
Globularity: 0.0106467	Sterimol/B1: 2.45346	Sterimol/B2: 2.53494	Sterimol/B3: 2.95978
Sterimol/B4: 7.61236	Sterimol/L: 18.0229

Surface and Volume Properties
Accessible surface: 564.533	Positive charged surface: 313.414	Negative charged surface: 245.809	Volume: 299.625
Hydrophobic surface: 469.553	Hydrophilic surface: 94.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.