MMsINC Database Search


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MMsINC code: MMs00558809

Type: Ionized
Formula: C₂₀H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(NCC[NH+](CCCC)CCCC)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C20H31N3O3S/c1-4-6-14-23(15-7-5-2)16-13-22-27(24,25)19-11-10-18(26-3)20-17(19)9-8-12-21-20/h8-12,22H,4-7,13-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6906 kcal/mol

Physical Properties
Molecular Weight: 394.56 g/mol	logS: -3.82368	SlogP: 2.0068	Reactive groups: 0

Topological Properties
Globularity: 0.192484	Sterimol/B1: 2.26417	Sterimol/B2: 2.94442	Sterimol/B3: 7.18995
Sterimol/B4: 10.4531	Sterimol/L: 16.1527

Surface and Volume Properties
Accessible surface: 720.398	Positive charged surface: 539.883	Negative charged surface: 176.393	Volume: 398.25
Hydrophobic surface: 573.261	Hydrophilic surface: 147.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00558808
CHEMBLOCK-ZINC04577992