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CHEMDIV-ZINC06918758

MMsINC code: MMs01062494

Type: Ionized
Formula: C₂₂H₂₁N₂O₄S-

SMILES:

S(CC(=O)c1ccccc1)C1=Nc2c(ccc(c2)C(=O)[O-])C(=O)N1CCCCC

InChI:

InChI=1/C22H22N2O4S/c1-2-3-7-12-24-20(26)17-11-10-16(21(27)28)13-18(17)23-22(24)29-14-19(25)15-8-5-4-6-9-15/h4-6,8-11,13H,2-3,7,12,14H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4669 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -7.02182	SlogP: 3.2997	Reactive groups: 0

Topological Properties
Globularity: 0.0360553	Sterimol/B1: 2.26161	Sterimol/B2: 2.46853	Sterimol/B3: 3.95921
Sterimol/B4: 13.0819	Sterimol/L: 17.5881

Surface and Volume Properties
Accessible surface: 699.667	Positive charged surface: 395.596	Negative charged surface: 304.071	Volume: 383
Hydrophobic surface: 490.963	Hydrophilic surface: 208.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs01062493
CHEMDIV-ZINC06918758