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ENAMINE-ZINC02502569

MMsINC code: MMs01251437

Type: Ionized
Formula: C₂₁H₁₇N₂O₄S-

SMILES:

S1(=O)(=O)N(Cc2ccccc2)C(Nc2c1cccc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H18N2O4S/c24-21(25)17-11-5-4-10-16(17)20-22-18-12-6-7-13-19(18)28(26,27)23(20)14-15-8-2-1-3-9-15/h1-13,20,22H,14H2,(H,24,25)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4627 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.89012	SlogP: 2.7272	Reactive groups: 0

Topological Properties
Globularity: 0.251904	Sterimol/B1: 3.59908	Sterimol/B2: 3.76281	Sterimol/B3: 4.9431
Sterimol/B4: 8.21773	Sterimol/L: 14.6819

Surface and Volume Properties
Accessible surface: 590.716	Positive charged surface: 285.4	Negative charged surface: 305.316	Volume: 350.875
Hydrophobic surface: 470.897	Hydrophilic surface: 119.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01251436
ENAMINE-ZINC02502569