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ENAMINE-ZINC06650738

MMsINC code: MMs01691569

Type: Ionized
Formula: C₂₃H₂₂N₃O₃S-

SMILES:

S(CC(=O)N1Cc2c(CC1C(=O)[O-])cccc2)c1nccn1-c1ccc(cc1C)C

InChI:

InChI=1/C23H23N3O3S/c1-15-7-8-19(16(2)11-15)25-10-9-24-23(25)30-14-21(27)26-13-18-6-4-3-5-17(18)12-20(26)22(28)29/h3-11,20H,12-14H2,1-2H3,(H,28,29)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.875 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.513 g/mol	logS: -6.23914	SlogP: 2.55101	Reactive groups: 0

Topological Properties
Globularity: 0.0571772	Sterimol/B1: 2.65773	Sterimol/B2: 4.402	Sterimol/B3: 5.26512
Sterimol/B4: 7.72421	Sterimol/L: 19.455

Surface and Volume Properties
Accessible surface: 697.867	Positive charged surface: 403.554	Negative charged surface: 294.313	Volume: 398.625
Hydrophobic surface: 545.204	Hydrophilic surface: 152.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01691568
ENAMINE-ZINC06650738