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ASINEX-ZINC04160491

MMsINC code: MMs00311957

Type: Ionized
Formula: C₂₀H₂₉N₄O₃S+

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCC[NH+](CC)CC)NC

InChI:

InChI=1/C20H28N4O3S/c1-4-23(5-2)7-6-8-24(20(28)21-3)12-15-9-14-10-17-18(27-13-26-17)11-16(14)22-19(15)25/h9-11H,4-8,12-13H2,1-3H3,(H,21,28)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3788 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.543 g/mol	logS: -4.27095	SlogP: 0.8719	Reactive groups: 0

Topological Properties
Globularity: 0.0735345	Sterimol/B1: 2.19385	Sterimol/B2: 4.76913	Sterimol/B3: 5.46074
Sterimol/B4: 7.59325	Sterimol/L: 18.7153

Surface and Volume Properties
Accessible surface: 691.126	Positive charged surface: 503.968	Negative charged surface: 187.158	Volume: 394.125
Hydrophobic surface: 470.346	Hydrophilic surface: 220.78

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00311956
ASINEX-ZINC04160491