MMsINC Database Search


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MMsINC code: MMs00875704

Type: Ionized
Formula: C₂₃H₂₃N₄O₂S+

SMILES:

S(=O)(=O)(Nc1cc2nc3n(CC[NH+](C3)Cc3ccccc3)c2cc1)c1ccccc1

InChI:

InChI=1/C23H22N4O2S/c28-30(29,20-9-5-2-6-10-20)25-19-11-12-22-21(15-19)24-23-17-26(13-14-27(22)23)16-18-7-3-1-4-8-18/h1-12,15,25H,13-14,16-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8722 kcal/mol

Physical Properties
Molecular Weight: 419.529 g/mol	logS: -4.95605	SlogP: 3.235	Reactive groups: 0

Topological Properties
Globularity: 0.0862213	Sterimol/B1: 2.87186	Sterimol/B2: 3.64836	Sterimol/B3: 4.51236
Sterimol/B4: 7.8597	Sterimol/L: 17.4771

Surface and Volume Properties
Accessible surface: 683.311	Positive charged surface: 410.253	Negative charged surface: 273.058	Volume: 396.25
Hydrophobic surface: 553.483	Hydrophilic surface: 129.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00875703
CHEMDIV-ZINC02443505