MMsINC Database Search


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MMsINC code: MMs01653018

Type: Ionized
Formula: C₂₀H₂₇N₄O₂S+

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H26N4O2S/c25-27(26,24-10-4-5-11-24)19-8-9-20(21-16-19)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2788 kcal/mol

Physical Properties
Molecular Weight: 387.528 g/mol	logS: -2.62159	SlogP: 1.0376	Reactive groups: 0

Topological Properties
Globularity: 0.0772563	Sterimol/B1: 3.34811	Sterimol/B2: 3.42977	Sterimol/B3: 4.47577
Sterimol/B4: 6.10091	Sterimol/L: 17.9965

Surface and Volume Properties
Accessible surface: 657.262	Positive charged surface: 467.745	Negative charged surface: 189.517	Volume: 373.125
Hydrophobic surface: 546.424	Hydrophilic surface: 110.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01653017
ENAMINE-ZINC06079035