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OTAVA-ZINC01930722

MMsINC code: MMs02568623

Type: Ionized
Formula: C₂₄H₂₇N₂O₃S+

SMILES:

s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)C[NH+](Cc1ccccc1)C

InChI:

InChI=1/C24H26N2O3S/c1-4-29-24(28)22-20(19-12-10-17(2)11-13-19)16-30-23(22)25-21(27)15-26(3)14-18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4265 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.557 g/mol	logS: -6.80262	SlogP: 3.82002	Reactive groups: 0

Topological Properties
Globularity: 0.032913	Sterimol/B1: 2.51008	Sterimol/B2: 3.3943	Sterimol/B3: 3.62248
Sterimol/B4: 8.5878	Sterimol/L: 22.3302

Surface and Volume Properties
Accessible surface: 746.571	Positive charged surface: 484.108	Negative charged surface: 262.463	Volume: 422.875
Hydrophobic surface: 643.88	Hydrophilic surface: 102.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02568622
OTAVA-ZINC01930722