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CHEMDIV-ZINC06948291

MMsINC code: MMs01067877

Type: Ionized
Formula: C₂₀H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C20H22N2O5S/c1-2-19(23)22-11-10-15-13-16(8-9-18(15)22)28(26,27)21-17(20(24)25)12-14-6-4-3-5-7-14/h3-9,13,17,21H,2,10-12H2,1H3,(H,24,25)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9035 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.463 g/mol	logS: -3.79762	SlogP: 0.62514	Reactive groups: 0

Topological Properties
Globularity: 0.0719127	Sterimol/B1: 4.24086	Sterimol/B2: 4.29637	Sterimol/B3: 4.46421
Sterimol/B4: 4.77043	Sterimol/L: 18.8776

Surface and Volume Properties
Accessible surface: 632.997	Positive charged surface: 357.164	Negative charged surface: 275.833	Volume: 363
Hydrophobic surface: 455.232	Hydrophilic surface: 177.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01067876
CHEMDIV-ZINC06948291