MMsINC Database Search


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MMsINC code: MMs00571676

Type: Neutral
Formula: C₂₂H₂₂N₂OS

SMILES:

s1cc(c2CCCCc12)C(=O)Nc1cc(ccc1)CCc1ccncc1

InChI:

InChI=1/C22H22N2OS/c25-22(20-15-26-21-7-2-1-6-19(20)21)24-18-5-3-4-17(14-18)9-8-16-10-12-23-13-11-16/h3-5,10-15H,1-2,6-9H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3759 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -5.33059	SlogP: 5.05928	Reactive groups: 0

Topological Properties
Globularity: 0.041386	Sterimol/B1: 2.54366	Sterimol/B2: 3.09971	Sterimol/B3: 4.22195
Sterimol/B4: 7.95338	Sterimol/L: 19.8588

Surface and Volume Properties
Accessible surface: 643.646	Positive charged surface: 419.496	Negative charged surface: 224.15	Volume: 358
Hydrophobic surface: 598.835	Hydrophilic surface: 44.811

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.