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IFLAB-ZINC03866378

MMsINC code: MMs02005925

Type: Ionized
Formula: C₂₀H₂₁N₂O₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H22N2O6S/c23-19(21-18(20(24)25)14-15-4-2-1-3-5-15)16-6-8-17(9-7-16)29(26,27)22-10-12-28-13-11-22/h1-9,18H,10-14H2,(H,21,23)(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5799 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.462 g/mol	logS: -3.82171	SlogP: -0.20153	Reactive groups: 0

Topological Properties
Globularity: 0.0845952	Sterimol/B1: 2.56273	Sterimol/B2: 3.75188	Sterimol/B3: 4.17536
Sterimol/B4: 8.74892	Sterimol/L: 16.5033

Surface and Volume Properties
Accessible surface: 649.251	Positive charged surface: 377.61	Negative charged surface: 271.642	Volume: 373
Hydrophobic surface: 461.345	Hydrophilic surface: 187.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02005924
IFLAB-ZINC03866378