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IFLAB-ZINC04569402

MMsINC code: MMs02059760

Type: Ionized
Formula: C₁₉H₃₁N₄O₅S+

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCC[NH+](C)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H30N4O5S/c1-22(2)12-5-11-20-18(24)19(25)21-14-15-6-4-13-23(15)29(26,27)17-9-7-16(28-3)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3,(H,20,24)(H,21,25)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 427.546 g/mol	logS: -2.32161	SlogP: -1.3847	Reactive groups: 0

Topological Properties
Globularity: 0.0553523	Sterimol/B1: 3.25873	Sterimol/B2: 5.00478	Sterimol/B3: 6.13279
Sterimol/B4: 7.44839	Sterimol/L: 18.7552

Surface and Volume Properties
Accessible surface: 730.732	Positive charged surface: 556.847	Negative charged surface: 173.885	Volume: 406.25
Hydrophobic surface: 509.504	Hydrophilic surface: 221.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02059759
IFLAB-ZINC04569402