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ASINEX-ZINC04140207

MMsINC code: MMs00309995

Type: Ionized
Formula: C₂₂H₂₁N₂O₄S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(N2CCCCC2)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H22N2O4S/c25-20-14-19(29-18-7-3-2-6-17(18)22(27)28)21(26)24(20)16-10-8-15(9-11-16)23-12-4-1-5-13-23/h2-3,6-11,19H,1,4-5,12-14H2,(H,27,28)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6353 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -5.6262	SlogP: 2.4646	Reactive groups: 0

Topological Properties
Globularity: 0.0219641	Sterimol/B1: 2.99866	Sterimol/B2: 3.06045	Sterimol/B3: 3.88385
Sterimol/B4: 7.77034	Sterimol/L: 19.1671

Surface and Volume Properties
Accessible surface: 657.291	Positive charged surface: 386.387	Negative charged surface: 270.904	Volume: 378.5
Hydrophobic surface: 490.732	Hydrophilic surface: 166.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs00309994
ASINEX-ZINC04140207