MMsINC Database Search


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MMsINC code: MMs03781320

Type: Neutral
Formula: C₁₈H₁₇NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1cccc(C)c1C

InChI:

InChI=1/C18H17NOS/c1-12-6-5-9-15(13(12)2)18-16-8-4-3-7-14(16)17(20)19(18)10-11-21-18/h3-9H,10-11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.263 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -5.45984	SlogP: 4.01864	Reactive groups: 0

Topological Properties
Globularity: 0.291863	Sterimol/B1: 4.03731	Sterimol/B2: 4.25798	Sterimol/B3: 4.41592
Sterimol/B4: 6.65293	Sterimol/L: 12.2004

Surface and Volume Properties
Accessible surface: 487.901	Positive charged surface: 281.359	Negative charged surface: 206.542	Volume: 283.625
Hydrophobic surface: 418.765	Hydrophilic surface: 69.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.