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COMGENEX-ZINC06690238

MMsINC code: MMs01185519

Type: Ionized
Formula: C₁₉H₁₈N₃O₃S-

SMILES:

s1cccc1C(=O)NCCc1nc2cc(ccc2n1CC1CC1)C(=O)[O-]

InChI:

InChI=1/C19H19N3O3S/c23-18(16-2-1-9-26-16)20-8-7-17-21-14-10-13(19(24)25)5-6-15(14)22(17)11-12-3-4-12/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,20,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.147 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -4.17114	SlogP: 2.11017	Reactive groups: 0

Topological Properties
Globularity: 0.0355524	Sterimol/B1: 3.34512	Sterimol/B2: 3.55912	Sterimol/B3: 4.94741
Sterimol/B4: 5.78285	Sterimol/L: 18.9369

Surface and Volume Properties
Accessible surface: 610.95	Positive charged surface: 325.694	Negative charged surface: 285.257	Volume: 340.5
Hydrophobic surface: 431.778	Hydrophilic surface: 179.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01185518
COMGENEX-ZINC06690238