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PUBCHEM-ZINC06569807

MMsINC code: MMs03802295

Type: Ionized
Formula: C₂₀H₂₁N₂O₄S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1cc(OCCCC)ccc1

InChI:

InChI=1/C20H22N2O4S/c1-3-4-11-26-15-8-5-7-14(12-15)18(23)22-20(27)21-17-10-6-9-16(13(17)2)19(24)25/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)(H2,21,22,23,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5032 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -6.30326	SlogP: 2.66422	Reactive groups: 0

Topological Properties
Globularity: 0.0361298	Sterimol/B1: 3.491	Sterimol/B2: 4.0475	Sterimol/B3: 5.60482
Sterimol/B4: 5.62037	Sterimol/L: 22.6702

Surface and Volume Properties
Accessible surface: 688.341	Positive charged surface: 381.117	Negative charged surface: 307.224	Volume: 365.125
Hydrophobic surface: 473.398	Hydrophilic surface: 214.943

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03802294
PUBCHEM-ZINC06569807