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MMsINC code: MMs01625983

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NC1CCN(CC1)Cc1ccccc1)c1ccc(cc1)CCC

InChI:

InChI=1/C21H28N2O2S/c1-2-6-18-9-11-21(12-10-18)26(24,25)22-20-13-15-23(16-14-20)17-19-7-4-3-5-8-19/h3-5,7-12,20,22H,2,6,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1749 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.94539	SlogP: 3.84837	Reactive groups: 0

Topological Properties
Globularity: 0.0645372	Sterimol/B1: 2.50792	Sterimol/B2: 4.04993	Sterimol/B3: 4.25287
Sterimol/B4: 7.74988	Sterimol/L: 20.4247

Surface and Volume Properties
Accessible surface: 657.871	Positive charged surface: 427.089	Negative charged surface: 230.781	Volume: 370.875
Hydrophobic surface: 552.777	Hydrophilic surface: 105.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01625984
ENAMINE-ZINC05597713