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ENAMINE-ZINC02638066

MMsINC code: MMs01266994

Type: Ionized
Formula: C₂₄H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(NC(=O)c1cc(n(CC([NH+](C)C)c2ccccc2)c1C)C)c1ccc(cc1
)C

InChI:

InChI=1/C24H29N3O3S/c1-17-11-13-21(14-12-17)31(29,30)25-24(28)22-15-18(2)27(19(22)3)16-23(26(4)5)20-9-7-6-8-10-20/h6-15,23H,16H2,1-5H3,(H,25,28)/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4836 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 440.588 g/mol	logS: -4.65729	SlogP: 2.77976	Reactive groups: 0

Topological Properties
Globularity: 0.16025	Sterimol/B1: 2.23215	Sterimol/B2: 3.54088	Sterimol/B3: 5.48368
Sterimol/B4: 8.65162	Sterimol/L: 17.5898

Surface and Volume Properties
Accessible surface: 728.773	Positive charged surface: 451.513	Negative charged surface: 277.261	Volume: 438
Hydrophobic surface: 585.74	Hydrophilic surface: 143.033

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:

MMs01266993
ENAMINE-ZINC02638066