MMsINC Database Search


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MMsINC code: MMs02626148

Type: Neutral
Formula: C₁₈H₁₇NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H17NOS/c1-12-9-13(2)11-14(10-12)18-16-6-4-3-5-15(16)17(20)19(18)7-8-21-18/h3-6,9-11H,7-8H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3404 kcal/mol

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

Topological Properties
Globularity: 0.386947	Sterimol/B1: 2.31065	Sterimol/B2: 4.36033	Sterimol/B3: 6.02414
Sterimol/B4: 7.35139	Sterimol/L: 11.8409

Surface and Volume Properties
Accessible surface: 518.976	Positive charged surface: 311.26	Negative charged surface: 207.716	Volume: 288.375
Hydrophobic surface: 448.979	Hydrophilic surface: 69.997

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.