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MMsINC code: MMs01397459

Type: Ionized
Formula: C₂₁H₃₃N₂OS+

SMILES:

S(CC(=O)NCC1([NH+]2CCCCC2)CCCCC1)c1ccccc1C

InChI:

InChI=1/C21H32N2OS/c1-18-10-4-5-11-19(18)25-16-20(24)22-17-21(12-6-2-7-13-21)23-14-8-3-9-15-23/h4-5,10-11H,2-3,6-9,12-17H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6393 kcal/mol

Physical Properties
Molecular Weight: 361.574 g/mol	logS: -4.83811	SlogP: 2.97502	Reactive groups: 0

Topological Properties
Globularity: 0.0963272	Sterimol/B1: 2.53859	Sterimol/B2: 4.13369	Sterimol/B3: 5.23632
Sterimol/B4: 7.97951	Sterimol/L: 15.9899

Surface and Volume Properties
Accessible surface: 639.401	Positive charged surface: 470.568	Negative charged surface: 168.833	Volume: 381.75
Hydrophobic surface: 588.357	Hydrophilic surface: 51.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01397458
ENAMINE-ZINC03363825