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ENAMINE-ZINC00629823

MMsINC code: MMs01234340

Type: Ionized
Formula: C₁₈H₁₉N₂O₅S₂-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])CSCc1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N2O5S2/c1-13(21)19-15-7-9-16(10-8-15)27(24,25)20-17(18(22)23)12-26-11-14-5-3-2-4-6-14/h2-10,17,20H,11-12H2,1H3,(H,19,21)(H,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3513 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.491 g/mol	logS: -4.44838	SlogP: 1.2416	Reactive groups: 0

Topological Properties
Globularity: 0.116069	Sterimol/B1: 3.11848	Sterimol/B2: 3.71085	Sterimol/B3: 3.76544
Sterimol/B4: 7.59193	Sterimol/L: 15.1584

Surface and Volume Properties
Accessible surface: 587.674	Positive charged surface: 303.477	Negative charged surface: 284.196	Volume: 358.25
Hydrophobic surface: 378.376	Hydrophilic surface: 209.298

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01234339
ENAMINE-ZINC00629823