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CHEMDIV-ZINC06809586

MMsINC code: MMs01037217

Type: Ionized
Formula: C₂₀H₂₈N₅O₂S+

SMILES:

S(=O)(=O)(NC1CCCCC1[NH+]1CCN(CC1)c1ncccn1)c1ccccc1

InChI:

InChI=1/C20H27N5O2S/c26-28(27,17-7-2-1-3-8-17)23-18-9-4-5-10-19(18)24-13-15-25(16-14-24)20-21-11-6-12-22-20/h1-3,6-8,11-12,18-19,23H,4-5,9-10,13-16H2/p+1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3605 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.543 g/mol	logS: -3.42747	SlogP: 0.4712	Reactive groups: 0

Topological Properties
Globularity: 0.13836	Sterimol/B1: 2.097	Sterimol/B2: 3.77874	Sterimol/B3: 3.80927
Sterimol/B4: 9.57057	Sterimol/L: 15.9907

Surface and Volume Properties
Accessible surface: 620.535	Positive charged surface: 455.986	Negative charged surface: 164.549	Volume: 385.375
Hydrophobic surface: 515.474	Hydrophilic surface: 105.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01037216
CHEMDIV-ZINC06809586