MMsINC Database Search


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MMsINC code: MMs00620159

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(Cc1ccc(cc1)C)CC(=O)NCc1ccccc1C

InChI:

InChI=1/C18H21NOS/c1-14-7-9-16(10-8-14)12-21-13-18(20)19-11-17-6-4-3-5-15(17)2/h3-10H,11-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7071 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.23863	SlogP: 4.38584	Reactive groups: 0

Topological Properties
Globularity: 0.0292149	Sterimol/B1: 2.73495	Sterimol/B2: 4.0071	Sterimol/B3: 4.05708
Sterimol/B4: 4.22341	Sterimol/L: 20.1028

Surface and Volume Properties
Accessible surface: 599.397	Positive charged surface: 363.393	Negative charged surface: 236.005	Volume: 309.375
Hydrophobic surface: 519.343	Hydrophilic surface: 80.054

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.