MMsINC Database Search


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MMsINC code: MMs01709825

Type: Ionized
Formula: C₂₀H₂₉N₄O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(nc1)N(Cc1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C20H28N4O4S/c1-22-9-11-24(12-10-22)29(25,26)17-6-8-20(21-14-17)23(2)15-16-5-7-18(27-3)19(13-16)28-4/h5-8,13-14H,9-12,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4313 kcal/mol

Physical Properties
Molecular Weight: 421.542 g/mol	logS: -2.16997	SlogP: 0.5206	Reactive groups: 0

Topological Properties
Globularity: 0.279311	Sterimol/B1: 2.18709	Sterimol/B2: 2.88503	Sterimol/B3: 6.15237
Sterimol/B4: 9.13633	Sterimol/L: 14.3243

Surface and Volume Properties
Accessible surface: 608.128	Positive charged surface: 494.112	Negative charged surface: 114.016	Volume: 405.25
Hydrophobic surface: 498.545	Hydrophilic surface: 109.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs01709824
ENAMINE-ZINC06881483