MMsINC Database Search


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MMsINC code: MMs02970191

Type: Ionized
Formula: C₁₉H₂₇N₄O₃S+

SMILES:

S(=O)(=O)(NCC([NH+]1CCN(CC1)c1ccc(OC)cc1)c1cccnc1)C

InChI:

InChI=1/C19H26N4O3S/c1-26-18-7-5-17(6-8-18)22-10-12-23(13-11-22)19(15-21-27(2,24)25)16-4-3-9-20-14-16/h3-9,14,19,21H,10-13,15H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.651 kcal/mol

Physical Properties
Molecular Weight: 391.516 g/mol	logS: -1.70323	SlogP: 0.1811	Reactive groups: 0

Topological Properties
Globularity: 0.047917	Sterimol/B1: 3.44674	Sterimol/B2: 3.71279	Sterimol/B3: 5.23281
Sterimol/B4: 6.09298	Sterimol/L: 19.7986

Surface and Volume Properties
Accessible surface: 663.287	Positive charged surface: 472.745	Negative charged surface: 190.542	Volume: 378.75
Hydrophobic surface: 532.076	Hydrophilic surface: 131.211

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

search links for this molecule:

Parent related molecule:

MMs02970190
PUBCHEM-ZINC02972710