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ASINEX-ZINC04897770

MMsINC code: MMs00398228

Type: Ionized
Formula: C₂₀H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C[NH2+]C1CCCCC1C)c1ccc(cc1)C

InChI:

InChI=1/C20H31N3O3S/c1-16-7-9-18(10-8-16)27(25,26)23-13-11-22(12-14-23)20(24)15-21-19-6-4-3-5-17(19)2/h7-10,17,19,21H,3-6,11-15H2,1-2H3/p+1/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7677 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.56 g/mol	logS: -3.40324	SlogP: 0.97002	Reactive groups: 0

Topological Properties
Globularity: 0.0876279	Sterimol/B1: 2.33822	Sterimol/B2: 2.92335	Sterimol/B3: 5.71545
Sterimol/B4: 8.49507	Sterimol/L: 18.2446

Surface and Volume Properties
Accessible surface: 683.759	Positive charged surface: 487.554	Negative charged surface: 196.204	Volume: 388
Hydrophobic surface: 555.718	Hydrophilic surface: 128.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00398227
ASINEX-ZINC04897770