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OTAVA-ZINC05372898

MMsINC code: MMs02593514

Type: Ionized
Formula: C₂₁H₁₉N₂O₃S-

SMILES:

S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N=C1Nc1ccc(cc1)CCCC

InChI:

InChI=1/C21H20N2O3S/c1-2-3-4-14-7-11-17(12-8-14)22-21-23-19(24)18(27-21)13-15-5-9-16(10-6-15)20(25)26/h5-13H,2-4H2,1H3,(H,25,26)(H,22,23,24)/p-1/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7965 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -7.25872	SlogP: 3.47507	Reactive groups: 0

Topological Properties
Globularity: 0.03618	Sterimol/B1: 2.3618	Sterimol/B2: 4.27971	Sterimol/B3: 4.91492
Sterimol/B4: 5.73329	Sterimol/L: 21.8932

Surface and Volume Properties
Accessible surface: 678.96	Positive charged surface: 377.087	Negative charged surface: 301.873	Volume: 359.5
Hydrophobic surface: 450.961	Hydrophilic surface: 227.999

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:

MMs02593513
OTAVA-ZINC05372898