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PUBCHEM-ZINC06017623

MMsINC code: MMs03493489

Type: Ionized
Formula: C₂₄H₂₅N₄O₂S+

SMILES:

S(=O)(=O)(Nc1cc2nc3n(CC[NH+](C3)C(C)c3ccccc3)c2cc1)c1ccccc1

InChI:

InChI=1/C24H24N4O2S/c1-18(19-8-4-2-5-9-19)27-14-15-28-23-13-12-20(16-22(23)25-24(28)17-27)26-31(29,30)21-10-6-3-7-11-21/h2-13,16,18,26H,14-15,17H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5361 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 433.556 g/mol	logS: -5.28326	SlogP: 3.6251	Reactive groups: 0

Topological Properties
Globularity: 0.0907923	Sterimol/B1: 2.41008	Sterimol/B2: 3.56353	Sterimol/B3: 6.16656
Sterimol/B4: 6.44101	Sterimol/L: 18.9283

Surface and Volume Properties
Accessible surface: 699.313	Positive charged surface: 417.967	Negative charged surface: 281.346	Volume: 415.25
Hydrophobic surface: 561.814	Hydrophilic surface: 137.499

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

MMs03493488
PUBCHEM-ZINC06017623