MMsINC Database Search


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MMsINC code: MMs00538028

Type: Ionized
Formula: C₁₈H₂₈N₃O₃S+

SMILES:

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

InChI:

InChI=1/C18H27N3O3S/c1-4-12-21(13-5-2)14-11-20-25(22,23)17-9-8-16(24-3)18-15(17)7-6-10-19-18/h6-10,20H,4-5,11-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9658 kcal/mol

Physical Properties
Molecular Weight: 366.506 g/mol	logS: -2.79324	SlogP: 1.2266	Reactive groups: 0

Topological Properties
Globularity: 0.144141	Sterimol/B1: 2.53145	Sterimol/B2: 4.15277	Sterimol/B3: 5.88588
Sterimol/B4: 8.26341	Sterimol/L: 15.9651

Surface and Volume Properties
Accessible surface: 666.059	Positive charged surface: 485.943	Negative charged surface: 175.889	Volume: 361.625
Hydrophobic surface: 518.783	Hydrophilic surface: 147.276

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:

MMs00538027
CHEMBLOCK-ZINC03618276