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MMsINC code: MMs00852791

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(C)c1cc(NC(=O)Cc2c3c(n(c2)C)cccc3)ccc1

InChI:

InChI=1/C18H18N2OS/c1-20-12-13(16-8-3-4-9-17(16)20)10-18(21)19-14-6-5-7-15(11-14)22-2/h3-9,11-12H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.283 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -4.62165	SlogP: 4.44057	Reactive groups: 0

Topological Properties
Globularity: 0.0824417	Sterimol/B1: 2.39159	Sterimol/B2: 3.09649	Sterimol/B3: 4.81513
Sterimol/B4: 7.4441	Sterimol/L: 17.3512

Surface and Volume Properties
Accessible surface: 581.061	Positive charged surface: 347.289	Negative charged surface: 230.407	Volume: 307.25
Hydrophobic surface: 488.5	Hydrophilic surface: 92.561

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