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AURORAFEINCHEMIE-ZINC02098869

MMsINC code: MMs00449812

Type: Ionized
Formula: C₂₁H₁₈NO₆S-

SMILES:

S(Cc1ccccc1)CC(NC(=O)CC1=CC(Oc2c1ccc(O)c2)=O)C(=O)[O-]

InChI:

InChI=1/C21H19NO6S/c23-15-6-7-16-14(9-20(25)28-18(16)10-15)8-19(24)22-17(21(26)27)12-29-11-13-4-2-1-3-5-13/h1-7,9-10,17,23H,8,11-12H2,(H,22,24)(H,26,27)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3172 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -5.4892	SlogP: 1.5192	Reactive groups: 0

Topological Properties
Globularity: 0.0663071	Sterimol/B1: 3.47803	Sterimol/B2: 3.60662	Sterimol/B3: 3.74238
Sterimol/B4: 10.333	Sterimol/L: 16.1593

Surface and Volume Properties
Accessible surface: 684.273	Positive charged surface: 365.81	Negative charged surface: 318.464	Volume: 368.5
Hydrophobic surface: 432.851	Hydrophilic surface: 251.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00449811
AURORAFEINCHEMIE-ZINC02098869