MMsINC Database Search


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MMsINC code: MMs00912834

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NCCC)Cc1cc(ccc1)C

InChI:

InChI=1/C20H22N2O2S/c1-3-9-21-20(24)16-7-8-18-17(11-16)22(19(23)13-25-18)12-15-6-4-5-14(2)10-15/h4-8,10-11H,3,9,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.547 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.56815	SlogP: 4.04012	Reactive groups: 0

Topological Properties
Globularity: 0.0833512	Sterimol/B1: 3.48459	Sterimol/B2: 4.47908	Sterimol/B3: 5.24002
Sterimol/B4: 6.67569	Sterimol/L: 16.8388

Surface and Volume Properties
Accessible surface: 616.007	Positive charged surface: 376.764	Negative charged surface: 239.242	Volume: 345.125
Hydrophobic surface: 476.99	Hydrophilic surface: 139.017

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.